A Systematic CCSD(T) Study of Long-Range and Non-Covalent Interactions between Benzene and a Series of First and Second Row Hydrides and Rare Gas Atoms

Type of content
Journal Article
Thesis discipline
Degree name
Publisher
American Chemical Society (ACS)
Journal Title
Journal ISSN
Volume Title
Language
eng
Date
2009
Authors
Crittenden, Deborah
Abstract

Binding energies, potential energy curves, and equilibrium intermonomer distances describing the interaction between benzene and a series of first - and second-row hydrides and rare gas atoms are calculated using coupled-cluster theory with single, double, and perturbative triple excitations(CCSD(T))in conjunction with a large augmented quadruple-ξ basis set(aug-cc-pVQZ). These benchmark results are accurate to within one eighth of 1 kcal/mol and, as such, provide a reliable foundation for the development and testing of more approximate methods for calculating long-range and noncovalent interactions. © 2009 American Chemical Society.

Description
Citation
Crittenden DL (2009). A Systematic CCSD(T) Study of Long-Range and Non-Covalent Interactions between Benzene and a Series of First and Second Row Hydrides and Rare Gas Atoms. Journal of Physical Chemistry A. 113(8). 1663-1669.
Keywords
Hydrogen, Noble Gases, Benzene, Molecular Conformation, Kinetics, Electrons, Quantum Theory, Thermodynamics
Ngā upoko tukutuku/Māori subject headings
ANZSRC fields of research
0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
0306 Physical Chemistry (incl. Structural)
0307 Theoretical and Computational Chemistry
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
Fields of Research::34 - Chemical sciences::3406 - Physical chemistry::340602 - Chemical thermodynamics and energetics
Fields of Research::34 - Chemical sciences::3406 - Physical chemistry::340607 - Reaction kinetics and dynamics
Rights
All rights reserved unless otherwise stated