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
- You have free access to this contentSpectroscopic and magnetic investigations of actinide-based nanomagnets
Article first published online: 10 MAR 2014 | DOI: 10.1002/qua.24656
Molecular complexes with slow magnetic relaxation, mainly based on 3d and 4f metals, are the subject of intensive research in such diverse fields as high-density memory recording, quantum information processes, magnetocaloric refrigeration, and spintronic applications. The use of actinide ions, whose unfilled 5f shell could carry a large ligand-field anisotropy barrier together with significant exchange interaction has been envisaged. Recent advancements in this field will be reviewed putting particular emphasis on some presently unresolved challenges.
- You have free access to this contentPerspective on natural orbital functional theory
Mario Piris and Jesus M. Ugalde
Article first published online: 10 MAR 2014 | DOI: 10.1002/qua.24663
The main strength of Piris Natural Orbital Functional 5 (PNOF5) is its ability to deal with the intrapair electron correlation at a reasonable computational cost. However, the absence of the interpair electron correlation constitutes an important limitation of method. This missing correlation can be included via a multiconfigurational perturbation theory.
- 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.