International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 3

Special Issue: Seventh Congress of the International Society for Theoretical Chemical Physics

5 February 2013

Volume 113, Issue 3

Pages i–iv, 171–392

Issue edited by: Hiromi Nakai, Kazunari Yoshizawa, Koji Ando, Takahito Nakajima, Erkki J. Brändas

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. You have free access to this content
      Cover Image, Volume 113, Issue 3 (pages i–ii)

      Article first published online: 18 DEC 2012 | DOI: 10.1002/qua.24376

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      In sharp contrast with the macroscopic classical world, in the quantum realm trajectories are entangled by nonclassical interactions. In this context quantum coherent processes can be modeled in the framework of classical-like molecular dynamics using trajectory ensembles. The trajectories evolve classically, while quantum effects are modeled by the evolution of individual trajectory coefficients. On page 316 Craig Martens reviews the theoretical methodology and applications to investigating the role of an environment that is not at thermal equilibrium in influencing coherent quantum dynamics.

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      Inside Cover, Volume 113, Issue 3 (pages iii–iv)

      Article first published online: 18 DEC 2012 | DOI: 10.1002/qua.24377

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      Its rich nonadiabatic dynamics following photoexcitation makes ICN, in both its neutral and anionic form, the subject of considerable theoretical and experimental attention. The potential energy surfaces for the ground and excited states of ICN- and INC- are evaluated at the SO-MRCI-SD level of theory with triple zeta basis sets by Anne McCoy on page 366. The development of potential surfaces is of paramount importance for the understanding of the photoexcitation properties of these molecules and their relationship with the underlying electronic structure and dynamics of these systems.

  2. Preface

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. You have free access to this content
      Special Issue: Seventh congress of the international society for theoretical chemical physics (pages 171–172)

      Hiromi Nakai, Kazunari Yoshizawa, Koji Ando, Takahito Nakajima and Erkki J. Brändas

      Article first published online: 25 SEP 2012 | DOI: 10.1002/qua.24329

  3. Concepts and Fundamental Methods in Quantum Chemistry

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. Arrows of time and fundamental symmetries in chemical physics (pages 173–184)

      Erkki J. Brändas

      Article first published online: 22 MAY 2012 | DOI: 10.1002/qua.24168

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      Conjugate operator arrays, combining classical- and quantum configurations as a united edifice, impart a compelling analogy between gravitation and Gödel's incompleteness theorem. The self-referential nature of the relationship is ensured by entrenched operator degeneracies and serves as the foundation for studying the seven traditionally typified temporal arrows. Amongst these gravitation establishes the “Gödelian arrow of time.” The complex symmetric formulation supports the possible gravitational origin of molecular chirality and other fundamental symmetry violations.

    2. Composite particles in quantum chemistry: From two-electron bonds to cold atoms (pages 185–189)

      Tamás Zoboki, Péter Jeszenszki and Péeter R. Surján

      Article first published online: 27 APR 2012 | DOI: 10.1002/qua.24125

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      Composite particles are formed by elementary particles being glued together by strong internal forces, so that a remote observer views them as single objects. Chemistry does not deal with truly elementary particles with the exception of the electron and the photon, as atomic nuclei and hadrons are as composite particles. This article addresses the problem of forming composite particles from electrons. These are fragile objects as interelectronic effective forces are usually very weak.

    3. Study of simulation method of time evolution in rigged QED (pages 190–202)

      Kazuhide Ichikawa, Masahiro Fukuda and Akitomo Tachibana

      Article first published online: 7 APR 2012 | DOI: 10.1002/qua.24087

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      Rigged quantum electrodynamics (QED) is a theory that has been proposed to treat dynamics of charged particles and photons in atomic and molecular systems in a quantum field theoretical way. This article discusses a method to follow the step-by-step time evolution of the quantum system using Rigged QED. “Electron-positron oscillations” are found in the charge density; the fluctuations originated from virtual electron-positron pair creations.

  4. Frontiers in Wave Function Theory

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. Expansion of a wave function in a Gaussian basis. I. Local versus global approximation (pages 203–217)

      Werner Kutzelnigg

      Article first published online: 14 JUN 2012 | DOI: 10.1002/qua.24224

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      The criteria for measuring the quality of expansion of the ground state wave function (r) of hydrogen-like ions in a Gaussian basis are discussed in this work. A global criterion, such as the error of the expectation value of the Hamiltonian, is compared with a local criterion, namely the value of the wave function at r = 0, i.e., the position of the nucleus. This comparison provides some new and even unexpected insights.

    2. Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection (pages 218–223)

      Takeshi Yoshikawa, Masato Kobayashi and Hiromi Nakai

      Article first published online: 13 APR 2012 | DOI: 10.1002/qua.24093

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      We developed the symmetry adopted cluster (SAC) theory based on the divide-and-conquer (DC) method. While the perturbative configuration selection adopted in the SAC program significantly reduces its computational cost, the reduction of the configurations leads to less inclusion of the total correlation energy. However, the local orbitals constructed in the DC method improve the performance of the configuration selection, as well as that the computational time scales quasi-linearly with respect to the system size.

    3. Pair natural orbitals in explicitly correlated second-order møller–plesset theory (pages 224–229)

      David P. Tew and Christof Hättig

      Article first published online: 14 APR 2012 | DOI: 10.1002/qua.24098

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      The cost of accurate wave function methods can be enormously reduced through combining pair natural orbital techniques and explicitly correlated theory. We present an improved formulation, focusing on second-order Moller-Plesset theory.

    4. Unitary perturbation theory applied to multiconfigurational reference functions (pages 230–238)

      Péter R. Nagy and Ágnes Szabados

      Article first published online: 18 APR 2012 | DOI: 10.1002/qua.24103

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      Unitary perturbation theory (UPT) is a procedure to correct an initial wavefunction Ψ0 in a norm conserving manner. The theory is generalized here for the case of a multideterminantal wavefunction. By construction, UPT is free form the general pitfall of multireference perturbation theories, the intruder state problem. Application of UPT is presented for ground and excited states of computationally challenging molecular systems.

    5. Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method (pages 239–244)

      Moto Tarumi, Masato Kobayashi and Hiromi Nakai

      Article first published online: 6 MAR 2012 | DOI: 10.1002/qua.24045

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      The treatment of the electron correlation is one of the biggest issues in quantum chemistry. Antisymmetric product of strongly orthogonal geminals (APSG) method is a novel wavefunction theory that can effectively treat the static electron correlation using two-electron wavefunctions. In this article, a new method is introduced to accelerate the convergence of the germinal wavefunctions, thus dramatically reducing the central processing unit time required by APSG calculations.

  5. Frontiers in Density Functional Theory

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter (pages 245–251)

      Yutaka Imamura, Rie Kobayashi and Hiromi Nakai

      Article first published online: 28 MAR 2012 | DOI: 10.1002/qua.24088

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      Orbital-specific range-separated hybrid functionals with optimized range-determining parameters are introduced in this work and are found to exhibit a less fractional-occupation-number electron dependence of the orbital energy. They are successfully tested by computing ionization potentials for core and valence orbitals.

    2. Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theory (pages 252–256)

      Takuya Minami, Soichi Ito and Masayoshi Nakano

      Article first published online: 23 FEB 2012 | DOI: 10.1002/qua.24023

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      Both accuracy and low computational cost are required to predict the excitation energies of real molecular complexes in organic photovoltaic cells. The time-dependent density functional theory (DFT) method is one of the promising approaches for this purpose, though its reliability strongly depends on the used xc-functional. In this article, the impact of the nonempirically tuning scheme is discussed for several LC(CAM)-DFT functionals. Tuned LC(CAM)-DFT methods are found to better reproduce the excitation energies of pentance/C60 model complex than conventional LC-DFT methods.

    3. Self-consistent field treatment and analytical energy gradient of local response dispersion method (pages 257–262)

      Yasuhiro Ikabata, Takeshi Sato and Hiromi Nakai

      Article first published online: 29 MAR 2012 | DOI: 10.1002/qua.24092

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      The local response dispersion (LRD) is a DFT method that can accurately estimate dispersion coefficients based on the electron density and its gradient alone. This allows conventional exchange-correlation functionals to be used on the calculations. Yet the LRD energy was added to the total energy as a perturbation, namely, post-self-consistent field (SCF) approach. This article describes the extension of the LRD method to fully SCF treatment.

    4. TDDFT study on quantization behaviors of nonadiabatic couplings in polyatomic systems (pages 263–271)

      Chunping Hu, Ryo Komakura, Zhengcao Li and Kazuyuki Watanabe

      Article first published online: 14 APR 2012 | DOI: 10.1002/qua.24130

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      Nonadiabatic couplings (NAC) are key for simulation of nonadiabatic processes that span multiple potential-energy surfaces. It is known that angular NAC are quantized as 1/2 near conical intersections in triatomic Jahn–Teller systems. To gain further insight into polyatomic systems, this work performed extensive calculations of angular NAC using time-dependent density functional theory. For Jahn-Teller systems with more than three atoms, the angular NAC show strong oscillating behavior while their integral is still quantized as π.

    5. Influences of dispersion and long-range corrections on molecular structures of three types of lithium phthalocyanine dimer (pages 272–276)

      Michinori Sumimoto, Yukio Kawashima, Daisuke Yokogawa, Kenji Hori and Hitoshi Fujimoto

      Article first published online: 19 MAR 2012 | DOI: 10.1002/qua.24072

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      The incomplete treatment of dispersion and long-range interactions is a known issue limiting the applicability of density functional theory, especially for weakly bound systems with noncovalent interactions. Attempts to overcome such limitations have focused on the definition of new exchange-correlation functionals, nine of which are tested in this article on the model systems lithium and magnesium phthalocyanine dimers.

  6. Computational Quantum Chemistry

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave-functions with exponential type basis and quasi-exact three-body correlation (pages 277–285)

      Philip E. Hoggan

      Article first published online: 23 FEB 2012 | DOI: 10.1002/qua.24028

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      Quantum Monte Carlo (QMC) methods are used to study metal and oxide catalysts of the water gas shift reaction, with the ultimate goal to produce hydrogen, a clean and sustainable fuel. QMC is chosen because of the need to account accurately for the varying electron correlation during reactions. The activation barrier for the initial, rate-limiting step, leading to a stabilized intermediate species is obtained here for the first time.

    2. Basis set limit computation of dynamic polarizability at near-resonance region (pages 286–289)

      Tetsuya Kato, Yukina Yokoi and Hideo Sekino

      Article first published online: 11 MAY 2012 | DOI: 10.1002/qua.24148

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      Real large Gaussian basis functions are required to reproduce the polarizability in near-resonance region of the complete set result by multiresolution multiwavelet (MRMW) basis functions. Computation by such large Gaussian basis functions is less efficient than by the MRMW basis functions at best. Sometimes, those large Gaussian functions cause over-completeness problems where SCF is not convergent.

    3. Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems (pages 290–295)

      Y. Kitagawa, N. Yasuda, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura and K. Yamaguch

      Article first published online: 13 FEB 2012 | DOI: 10.1002/qua.24018

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      The approximate spin projection is combined with the spin-restricted calculation based on ONIOM method for a geometry optimization of large biradical systems such as polynuclear metal complexes. The method is applied for the dichromium(II) complexes and the optimized structural parameters indicate that the error of the two layer combination is smaller than 0.01 Å in the optimized Cr[BOND]Cr bond length on examined complexes.

  7. Concepts and Fundamental Methods in Molecular Simulations

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. Conical intersection structure and dynamics for a model protonated schiff base photoisomerization in solution (pages 296–305)

      João Pedro Malhado, Riccardo Spezia and James T. Hynes

      Article first published online: 3 APR 2012 | DOI: 10.1002/qua.24095

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      The isomer ratio for a model protonated Schiff base photoisomerization in solution depends on the solvent dynamical properties. Trans isomer prevalence observed for the fast water solvent (starting from a cis reactant) is a consequence of excited to ground state transitions in the conical intersection (CI) seam's close vicinity. For the slower acetonitrile solvent, the higher relative proportion of cis isomer is due to transitions away from the CI seam with a finite free energy gap.

    2. Path integral approach to the calculation of reaction rates for a reaction coordinate coupled to a dual harmonic bath (pages 306–315)

      Yonggang Yang and Oliver Kühn

      Article first published online: 23 FEB 2012 | DOI: 10.1002/qua.24013

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      A new path integral method for the numerical calculation of quantum canonical reaction rate constants is presented. It is designed for complex molecular systems that can be partitioned into a reaction coordinate coupled to an intramolecular and an intermolecular heat bath. An initial application to the H/D-transfer in 6-aminofulvene-1-aldimine is discussed.

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      Coherent quantum processes in thermal and nonequilibrium environments (pages 316–325)

      Craig C. Martens

      Article first published online: 13 JUN 2012 | DOI: 10.1002/qua.24129

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      Quantum interference and coherence are phenomena that set molecular scale systems in distinct contrast with the macroscopic classical world. Quantum coherence plays a central role in physical processes ranging from the harvesting and transport of solar energy in biological systems to the manipulation and storage of quantum information. This article reviews recent work on theoretical methodology and applications to investigating the role of the environment in influencing coherent quantum dynamics.

    4. External source method for Kubo-transformed quantum correlation functions (pages 326–329)

      Atsushi Horikoshi

      Article first published online: 12 MAR 2012 | DOI: 10.1002/qua.24047

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      Kubo-transformed quantum correlation functions are important quantities to characterize dynamical properties of quantum statistical systems. A new method that allows Kubo functions to be calculated by introducing external sources has been recently formulated by Krishna and Voth. This article revisits that external source method, showing that the Krishna-Voth correlation function has a term that grows with time like the so-called secular terms in perturbation theories.

  8. Frontiers in Molecular Simulations

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. Molecular dynamics simulation for infrared spectroscopy with intramolecular forces from electronic properties of on-the-fly quantum chemical calculations (pages 330–335)

      Seiji Ueno, Yoshitaka Tanimura and Seiichiro Ten-no

      Article first published online: 5 JUN 2012 | DOI: 10.1002/qua.24179

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      Vibrational spectra are routinely simulated using molecular dynamics simulations. Ab initio molecular dynamics simulations provide high-accuracy, predictive, phenomenological-free vibrational data, but often at computationally unaffordable high-cost. This article introduces a novel hybrid method to compute vibrational spectra by means of a molecular dynamics simulation, with intramolecular forces evaluated from ab initio molecular calculations while classical force fields are used in the calculations of intermolecular interactions.

    2. Linear response function approach for the boundary problem of QM/MM methods (pages 336–341)

      Koki Ueda, Shusuke Yamanaka, Kazuto Nakata, Masahiro Ehara, Mitsutaka Okumura, Kizashi Yamaguchi and Haruki Nakamura

      Article first published online: 7 MAY 2012 | DOI: 10.1002/qua.24106

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      Here, the use of linear response functions is proposed to construct guidelines to determine quantum mechanics and molecular mechanical boundaries in general. This could be examination of the validity of the concept of “nearsightedness” for finite molecular systems. The linear response function is closely related to the instability of the chemical bond for hydrogen molecule, resonating effects of π-conjugated systems, and the sp3 junction of polypeptide systems.

    3. Calculation of the electron transfer coupling matrix element in diabatic reactions (pages 342–347)

      Mitsuo Shoji, Kyohei Hanaoka, Akimasa Sato, Daiki Kondo, Moon Young Yang, Katsumasa Kamiya and Kenji Shiraishi

      Article first published online: 19 MAR 2012 | DOI: 10.1002/qua.24074

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      Electron transfer is critical for many biological processes such as photosynthesis, respiration, and enzyme reactions, and as such the understanding of this process is of fundamental importance. Electron-transfer coupling matrix elements can by calculated by first principle calculations using an improved fragment charge difference method. This approach can be applied to relatively large systems and provides a very powerful tool to characterize electron transfer reactions.

    4. Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters (pages 348–355)

      Yasuteru Shigeta, Tomoya Inui, Takeshi Baba, Katsuki Okuno, Hiroyuki Kuwabara, Ryohei Kishi and Masayoshi Nakano

      Article first published online: 14 MAR 2012 | DOI: 10.1002/qua.24052

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      Classical treatments have dominated until now the study of the dynamical properties of model atomic and molecular clusters, due to the high computational costs of quantum dynamics. Presented here, quantal cumulant mechanics allow the investigation of both static and dynamical properties of many-particle quantum clusters with low computational cost within a quantum mechanical framework.

    5. Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using spherical gaussian wave packets (pages 356–365)

      Junichi Ono, Kim Hyeon-Deuk and Koji Ando

      Article first published online: 9 MAY 2012 | DOI: 10.1002/qua.24146

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      Understanding hydrogen-bond network dynamics in liquid water is a fundamental issue in chemistry and biochemistry, however, it is hindered by the difficulty of taking proper account of nuclear quantum effects. This work introduces a semiquantal molecular dynamics simulation method with spherical Gaussian wave packets as a solution to this problem. The molecular jump mechanism or hydrogen-bond reorientation dynamics is found to accompany clear broadenings of both oxygen and hydrogen wave packet widths.

  9. Computations of Molecular Structure, Properties and Spectroscopies

    1. Top of page
    2. Cover Image
    3. Preface
    4. Concepts and Fundamental Methods in Quantum Chemistry
    5. Frontiers in Wave Function Theory
    6. Frontiers in Density Functional Theory
    7. Computational Quantum Chemistry
    8. Concepts and Fundamental Methods in Molecular Simulations
    9. Frontiers in Molecular Simulations
    10. Computations of Molecular Structure, Properties and Spectroscopies
    1. Potential energy surfaces and properties of ICN and ICN (pages 366–374)

      Anne B. McCoy

      Article first published online: 19 MAR 2012 | DOI: 10.1002/qua.24011

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      Potential energy surfaces for the ground and excited states of ICN and ICN- were evaluated at the SO-MRCI-SD level of theory with triple zeta basis sets, and the vibrational structure of the ground potential surfaces was characterized.

    2. Theoretical study on angular momentum polarization parameters, branching ratios, and anisotropy parameters of chlorine atoms from Photodissociation of Iodine Monochloride (pages 375–381)

      Takahide Matsuoka, Sayo Oonishi and Satoshi Yabushita

      Article first published online: 9 JUN 2012 | DOI: 10.1002/qua.24203

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      Recent investigations on the angular momentum polarization of Cl(2P3/2) from photodissociation of ICl have provided a wealth of information concerning the interference between dissociative de Broglie waves of different electronic states, which reminisces Young's double slit model. This article presents for the first time wave packet investigation of the product angular momentum polarization based on ab initio calculation for interhalogen diatomic molecule, along with the product fraction of Cl*(2P1/2) and anisotropy parameter β.

    3. Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states (pages 382–385)

      Katsuhiko Koyanagi, Yukiumi Kita and Masanori Tachikawa

      Article first published online: 7 APR 2012 | DOI: 10.1002/qua.24111

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      To demonstrate the positron binding to nonpolar CX2 (X = O and S) molecules, this study theoretically analyzed the positron affinity (PA), which is the binding energy of a positron, with the multi-component molecular orbital method including the vibrational contributions from asymmetric stretching mode. Analyzing vibrational averaged PA values, it was found that (i) the vibrational averaged PA values become greater as the number of vibrational quantum number increases and (ii) CS2 molecule has a larger PA than CO2 molecule for all vibrational excited states.

    4. Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone (pages 386–392)

      Hiroki Otaki and Koji Ando

      Article first published online: 12 MAR 2012 | DOI: 10.1002/qua.24058

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      Properties of crystals cannot be obtained by simple summation of those of an isolated molecule. Intermolecular interactions are investigated in molecular crystals by means of Bader's atoms-in-molecules analysis. The existence of an intermolecular C[BOND]H…O hydrogen bond, which induces the molecular electric dipole moment in a way to be a determining factor of the dielectric phase transition temperature, is thus confirmed. The correlation with the electrophilicities of carbonyl and enolic oxygens is also discussed.

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