International Journal of Quantum Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
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- You have free access to this contentChemical reaction analyses based on orbitals and orbital energies
Article first published online: 18 OCT 2014 | DOI: 10.1002/qua.24805
Orbital energies are better suited to quantitative chemical reaction analyses than molecular orbitals, because the formers are much more sensitive to the quality of included electron correlation than the latters. Although orbital-based reaction analysis methods such as the frontier orbital theory have been used for qualitative discussions, the situation is rapidly changing, because accurate orbital energies recently become available by long-range corrected density functional theory.
- Investigating the nature of intermolecular and intramolecular bonds in noble gas containing molecules
Afshan Mohajeri and Nafiseh Bitaab
Article first published online: 18 OCT 2014 | DOI: 10.1002/qua.24804
Noble gas compounds can have large dipole moments and thus be expected to form dipole or hydrogen bond complexes with small molecules. Noble gas containing systems of the general formula FNgR and NgR (Ng = He, Ne, Ar, Kr, Xe and R = CH3, CN, CCH, BO, BNH, H, BeO, AuF) are systematically investigated by first-principles. In particular theoretical calculations shine a light on the intermolecular hydrogen bonding formed between FNgR molecules and hydrogen fluoride.
- Bound state solutions of D-dimensional schrödinger equation with exponential-type potentials
J. J. Peña, J. García-Martínez, J. García-Ravelo and J. Morales
Article first published online: 10 OCT 2014 | DOI: 10.1002/qua.24803
The quantum-chemical structure of a molecule is summarized in its potential energy curves where the minimum determines the bond lengths, the second derivative determines the force constants that lead to vibrational and rotational levels. This perspective discusses the solution of a class of multiparameter exponential-type potential where a suitable selection of the parameters gives rise to a specific potential. The proposal provides the energy spectra and wave-functions.
- Reactivity dynamics of a confined molecule in presence of an external magnetic field
Munmun Khatua, Utpal Sarkar and Pratim Kumar Chattaraj
Article first published online: 9 OCT 2014 | DOI: 10.1002/qua.24801
Confined environment helps us explore novel properties of a given system, as the confined system often behaves differently compared to its free counterpart. The behavior of a confined H2 molecule (ground and excited states) in a time-dependent oscillating magnetic field is a good example of this phenomenon. Based on the time evolution of various chemical reactivity parameters, it is concluded that confinement makes the system more stable.
- Systematic dependence of transition-metal coordination energies on density-functional parametrizations
Thomas Weymuth and Markus Reiher
Article first published online: 7 OCT 2014 | DOI: 10.1002/qua.24800
The calibration of parameters in approximate exchange-correlation density functionals has intensified in recent years by the proposition of increasingly unbiased reference sets. However, it is not obvious how sensitive the accuracy of a given functional is with respect to a small change of its parameters. The dependence of the reaction energies of a set of 10 reactions involving transition-metal complexes on two parameters in the BP86 functional is used to illustrate this issue.