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Description of the dispersion term between two molecules and two atoms from an ab initio perturbative procedure: H 2 + H 2 and Ne + Ne
Author(s) -
Kochanski Elise
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080826
Subject(s) - ab initio , multipole expansion , hydrogen molecule , neon , atomic orbital , hamiltonian (control theory) , molecular orbital , ab initio quantum chemistry methods , atomic physics , molecule , hartree–fock method , perturbation theory (quantum mechanics) , chemistry , physics , quantum mechanics , electron , argon , mathematical optimization , mathematics
From the examples of two hydrogen molecules and two neon atoms we have tried to show some of the characteristics of the dispersion term in an ab initio perturbation procedure; for example, the importance of different partitionings of the molecular Hamiltonian, the need for diffuse polarization functions, the rather good agreement between the Hartree‐Fock dispersion term and the semiempirical results using the multipole expansion, and the importance of certain molecular orbitals.