International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 11

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

    Sara Yasrebi and Zahra Jamshidi

    Version of Record online: 25 APR 2017 | DOI: 10.1002/qua.25389

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    The ability of simulated resonance Raman spectroscopy, based on excited-state gradient approximation, to fingerprint really weak interactions between rare gas atoms (Rg = Ar, Kr, and Xe) and silver cluster is at the center of this investigation. Resonance Raman spectroscopy is shown to be more sensitive to the weak rare gas–metal cluster interactions than conventional Raman and IR spectroscopies.

  2. Simulated annealing-based optimal control over tunneling process through SDWP and Eckart barrier: A momentum basis representation

    Srijeeta Talukder, Pinaki Chaudhury and Subhasree Ghosh

    Version of Record online: 25 APR 2017 | DOI: 10.1002/qua.25388

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    Understanding the effect of tunneling in the kinetics of chemical reaction is of paramount importance in modern chemistry. Tunneling probability can be measured directly from the wavefunction when tunneling dynamics is studied in momentum basis. Polychromatic fields can be designed to increase tunneling probability by using a Simulated Annealing optimizer. It is shown that the optimally design polychromatic fields are much efficient to increase tunneling than the monochromatic field of similar field strength and frequency.

  3. A single-molecule reaction cascade: First-principles molecular dynamics simulation

    Irmgard Frank

    Version of Record online: 24 APR 2017 | DOI: 10.1002/qua.25395

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    Born–Oppenheimer Molecular Dynamics and Car–Parrinello Molecular Dynamics simulations reveal the reaction mechanisms taking place in a molecular reaction cascade. Synthesized for application in single molecule rupture experiments and in ultrasound experiments, the gating of the reaction cascade can also be addressed by photoexcitation. Part of the reactions follow orbital symmetry considerations, but there are also steric aspects which can influence both the mechanically effected ground state reaction and the excited state reaction.

  4. The “bound wavefunction” on the repulsive excited 2Σu+ ( 2pσu) state of the HD+ molecule

    Wei Gao, Bin-Bin Wang, Xue-Jin Hu and Yong-Chang Han

    Version of Record online: 24 APR 2017 | DOI: 10.1002/qua.25394

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    By solving the time-independent Schrödinger equation for the HD+ molecule beyond the Born–Oppenheimer approximation, it is found that the wavefunction of the ground vibrational eigenstate contains two parts; (1) the ground 2Σ+g (1sσg) state, and (2) the repulsive excited 2Σ +u (2pσu) state in the R = 0.0–5.0 Bohr. It is noted that the nonadiabatic coupling between the two electronic states is strong in that region.

  5. Thermodynamical transcription of the density functional theory with constant temperature

    Ágnes Nagy

    Version of Record online: 24 APR 2017 | DOI: 10.1002/qua.25396

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    The kinetic energy density is not uniquely defined. It is proved that the extremum information entropy principle leads to a kinetic energy density proportion to the electron density. Then, the local temperature is a constant for the whole system under consideration.