Premium
Multicenter integrals over polarization potential operators
Author(s) -
Smit Michael J.
Publication year - 1999
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/(sici)1097-461x(1999)73:5<403::aid-qua3>3.0.co;2-1
Subject(s) - laplace transform , operator (biology) , cartesian coordinate system , mathematics , physics , mathematical physics , mathematical analysis , chemistry , geometry , biochemistry , repressor , transcription factor , gene
Analytic expressions for multicenter integrals over the general one‐particle operator x n ′ y l ′ z m ′ | r | − k (1−exp(−α r 2 )) n ( n ′, m ′, l ′, n ≥0, k >2, α>0), employing Cartesian Gaussians, are presented. While until now only P. Schwerdtfeger and H. Silberbach (Phys Rev A 1988, 37, 2834) have succeeded in finding such expressions, using a Laplace transform, we shall show that one can also get them according to the method of L. E. McMurchie and E. R. Davidson (J Comp Phys 1978, 26, 218; J Comp Phys 1981, 44, 289). ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 403–416, 1999