International Journal of Quantum Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
Online ISSN: 1097-461X
Associated Title(s): Journal of Computational Chemistry
Recently Published Articles
- Nuclear cusp conditions and their fulfillment in molecular calculations with SLATER basis sets
Jaime Fernández Rico, Rafael López, Ignacio Ema and Guillermo Ramírez
Article first published online: 3 MAR 2014 | DOI: 10.1002/qua.24657
Cusp conditions for wave function and density are examined for atoms and molecules including conditions on the dipole terms. For Slater basis sets, errors of spherical terms usually decrease with nuclear charge increases, and are smaller than errors of the dipole-type components. In practice, improvements in the computational method or in the basis set do not automatically guarantee a better fulfillment of the cusp conditions.
- You have free access to this contentChemical reaction with two different elementary transition states
Article first published online: 3 MAR 2014 | DOI: 10.1002/qua.24638
Elementary chemical reaction with two different transition states between reactants and products were reported during last decade, e.g.for example, cis-trans isomerization around polar double bond, syn-anti isomerization of azo-compounds, charge shift in aliphatic radical-cations, H atom transfer versus. proton-coupled electron transfer, etc.and so forth. Valence bond theory provides a rationalization of this phenomenon.
- You have free access to this contentQuantum monte carlo methods for constrained systems
Sarah Wolf, Emanuele Curotto and Massimo Mella
Article first published online: 28 FEB 2014 | DOI: 10.1002/qua.24647
Atomistic quantum simulations of molecular clusters are rendered particularly challenging by the large difference in the time scales between the processes dominating the intramolecular and intermolecular degrees of freedom. In stochastic simulations especially, a useful simplification is introduced when constraining the stiff, high-frequency intermolecular modes, like bond stretching or angles. This, however, creates curved spaces that require the development of algorithms specifically designed to handle this added geometric complexity within the quantum Monte Carlo framework.
- Density functional theory studies of Si36H36 and C36H36 nanocages
Jun Li, Hongcun Bai, Nini Yuan, Yuhua Wu, Yujia Ma, Ping Xue and Yongqiang Ji
Article first published online: 28 FEB 2014 | DOI: 10.1002/qua.24655
Unlike hydrogenated fullerene- and  cages, none of Si36H36 and C36H36 exhibits perfect spherical shape. The adjacent pentagons rule is invalid to determine the relative stability of Si36H36 and C36H36 nanocages. Small cages always give large energy gaps for carbon and silicon hydrides due to the quantum conferment effect. The lowest unoccupied molecular orbital of C36H36 mainly distribute in the inner space of the cage, indicating the possibility to host metal atoms.
- You have free access to this contentDevelopment of many-body perturbation theory: How to combine with quantum electrodynamics
Article first published online: 28 FEB 2014 | DOI: 10.1002/qua.24629
Many-body perturbation theory (MBPT) and quantum electrodynamics (QED) have been independently developed in the last half-century. The covariant-evolution operator can successfully unify MBPT and QED, with the proposed implementation tested on Helium-like ions.