Anisotropic repulsive potential energy surfaces from Hartree–Fock calculations for HeCO2 and HeOCS
- 1 May 1992
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 96 (9) , 6621-6628
- https://doi.org/10.1063/1.462601
Abstract
Hartree–Fock calculations are presented for the repulsive interactions of He with CO2 and OCS. The results are well described by parametrizing the anisotropic potential energy surface as a sum over interactions between He and each atom of the molecule. The interaction of He with the oxygen ends of both molecules is almost identical, thereby reducing the number of potential fitting parameters required. The analytic surfaces obtained yield good agreement with pressure broadening measurements, which probe the anisotropy while being independent of the van der Waals attraction. It is suggested that the sum‐over‐sites parametrization may be useful in constructing semiempirical surfaces that do include the van der Waals attraction. The sum‐over‐sites parametrization is also particularly well suited to describing the vibrational dependence of the repulsive anisotropy.Keywords
This publication has 45 references indexed in Scilit:
- Vibrational dependence of the anisotropic intermolecular potential of Ar–HFThe Journal of Chemical Physics, 1992
- Contracted well-tempered Gaussian basis sets in SCF calculations on the ground and excited electronic states of neutral and ionized diatomic molecules containing first-row atomsTheoretical Chemistry Accounts, 1990
- Contraction of the well‐tempered Gaussian basis sets: The first‐row diatomic moleculesJournal of Computational Chemistry, 1989
- An analysis of the hydrogen bond in BASE-HF complexes using the theory of atoms in moleculesMolecular Physics, 1988
- Improved potential energy surface for He–CO2The Journal of Chemical Physics, 1988
- Theoretical studies of van der Waals molecules and intermolecular forcesChemical Reviews, 1988
- Fully numerical hartree-fock methods for moleculesComputer Physics Reports, 1986
- Intermolecular potentials for ammonia based on the test particle model and the coupled pair functional methodMolecular Physics, 1986
- Intermolecular forces via hybrid Hartree-Fock plus damped dispersion (HFD) energy calculations. Systems with small nonsphericity: argon-molecular hydrogen, neon-molecular hydrogen, and helium-molecular hydrogenThe Journal of Physical Chemistry, 1982
- A simple theoretical model for the van der Waals potential at intermediate distances. IV. The bond distance dependence of the potential hypersurfaces for He–H2 and Ne–H2 also for the repulsive regionThe Journal of Chemical Physics, 1982