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The MT‐MSXα(R) method: Applications to Li 2 , F 2 , and N 2 molecules
Author(s) -
Kao S. C.,
Tseng T. J.
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090810
Subject(s) - scaling , molecule , atomic physics , dissociation (chemistry) , bond dissociation energy , physics , scattering , chemistry , molecular physics , mathematics , quantum mechanics , geometry
The multiple scattering Xα(R) method with the scaling parameter α expressed as a function of the internuclear distance is applied to the Li 2 , N 2 , and F 2 molecules. Compared with the results obtained by the Xα method, the calculated Xα(R) equilibrium distances are smaller, the total energies are lower, and the dissociation energies are larger.