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Intermolecular potential energy surface for CS 2 dimer

Date

Authors

Farrokhpour, Hossein

Mombeini, Zainab

Namazian, Mansoor

Coote, Michelle

Publisher

John Wiley & Sons Inc

Abstract

A new four-dimensional intermolecular potential energy surface for CS 2 dimer is obtained by ab initio calculation of the interaction energies for a range of configurations and center-of-mass separation distances for the first time. The calculations were

Keywords

Keywords: Basis set superposition errors; CCSD(T); CS dimer; isotropic dipole-dipole dispersion coefficient; QCISD(T); theory; Dimers; Dispersions; Extrapolation; Potential energy; Quantum chemistry; Potential energy surfaces; carbon disulfide; article; chemistry; basis-set superposition error; CCSD(T); CS2 dimer; extrapolation; isotropic dipole-dipole dispersion coefficient; MØller-Plesset second-order perturbation (MP2); potential energy surface; QCISD(T); theory

URI

http://hdl.handle.net/1885/58337

Collections

ANU Research Publications

Source

Journal of Computational Chemistry

Type

Journal article

DOI

10.1002/jcc.21658

Restricted until

2037-12-31

Downloads

File

Description

01_Farrokhpour_Intermolecular_potential_2011.pdf (3.03 MB)