ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
Based upon the invariance under translations and rotations of quantum chemical one- and two-electron integrals, a method for obtaining a complete set of independent relations among integral derivatives is presented. Due to the unitary form of the operators corresponding to finite translations and rotations, this analysis is generally applicable to all orders of integral derivatives. It is shown that the number of dependent integral derivatives is equal to the number of such independent relations. These dependent integral derivatives can thus be straightforwardly determined in terms of the remaining derivatives which must be explicitly calculated. For example, out of a total of 21, 45, and 78 second-derivative integrals for the two- , three- , and four-center cases, respectively, only 1, 6, and 21 such integral derivatives need be explicitly calculated. The set of such independent and dependent integral derivatives can be chosen in a manner which imposes no restrictions on the allowable geometries of the nuclear positions. The special case of colinear nuclear centers is also separately analyzed.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.448713
