van der Waals interaction potentials
作者:
B.H. Wells,
S. Wilson,
期刊:
Molecular Physics
(Taylor Available online 1986)
卷期:
Volume 57,
issue 1
页码: 21-32
ISSN:0026-8976
年代: 1986
DOI:10.1080/00268978600100021
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Three-body contributions to the van der Waals interaction potential for the ground state of the neon trimer are evaluated using the matrix Hartree-Fock model. Calculations are performed for two classes of nuclear geometries: (a) an equilateral triangle (D3h) with sides of 5·00, 5·25, 5·50 and 5·75 bohr; (b) an isosceles triangle (C2v) with two sides of 5·5 bohr and various angles between them. The site-site function counterpoise correction and the pairwise additive function counterpoise correction are used to investigate basis set superposition effects. The Axilrod-Teller triple-dipole term and higher-order non-additive dispersion terms are determined and compared with the non-additive matrix Hartree-Fock interaction energies for the range of nuclear geometries considered.
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