✦ LIBER ✦

Derivation of a total charge and dipole moment-preserving population analysis for FSGO wavefunctions

✍ Scribed by Lester L. Shipman

Book ID: 103014268
Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 299 KB
Volume: 31
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85040-8

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✦ Synopsis

A popuiation analysis scheme is derived especially for floating spherical Russian orbital (FSGO) wavefunctiorx 'Ihe overlap populations are redistributed into the basis FSGO's in such a way that the totalchvge znd dipole moment of the system are preserved. The small set of point charges generated by this populat,ion analysis should provide 2 rapid and convenient way to calculate (i) coulombic potential surfaces outside the molecule and (ii) coulombic intermolecular interaction energies.