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Long range interaction energies using Gaussian basis sets and a one center method
Author(s) -
Singh T. R.,
Bukta J. F.,
Meath W. J.
Publication year - 1972
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.560060202
Subject(s) - multipole expansion , gaussian , interaction energy , atomic physics , excitation , dipole , basis (linear algebra) , basis function , eigenvalues and eigenvectors , configuration interaction , range (aeronautics) , atom (system on chip) , moment (physics) , chemistry , physics , hydrogen atom , energy (signal processing) , full configuration interaction , quantum mechanics , excited state , mathematics , molecule , geometry , materials science , computer science , embedded system , composite material , group (periodic table)
A one center method, based on the work of Karplus and Kolker, is discussed and used to calculate the induction energy, through O( R −8 ), for the H(l s ) – H + interaction employing two types of Gaussian basis sets constructed from functions of the form { r j e −αr 2 }. The effective hydrogen atom excitation energies and transition multipole moment matrix elements generated in these calculations are used to calculate the dispersion energy for the H(l s ) – H(l s ) interaction, through O( R −10 ), and the R −9 triple dipole energy corresponding to the interaction of three H(l s ) atoms. The results indicate that Gaussian functions can form good basis sets for obtaining long range forces for a variety of multipole interaction energies.