Matrix elements for J{sup 2} and J{sub z} operators over explicitly correlated Cartesian Gaussian functions
Journal Article
·
· International Journal of Quantum Chemistry
- Univ. of Arizona, Tucson, AZ (United States)
General formalism for evaluation of multiparticle integrals involving J{sup 2} and J{sub z} operators over explicitly correlated Cartesian Gaussian functions is presented. The integrals are expressed in terms of the general overlap integrals. An explicitly correlated Cartesian Gaussian function is a product of spherical orbital Gaussian functions, powers of the Cartesian coordinates of the particle, and exponential Gaussian factors, which depend on interparticular distances. This development is relevant to both adiabatic and nonadiabatic calculations of energy and properties of multiparticle systems. 24 refs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 501879
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 55, Issue 5; Other Information: PBD: 5 Sep 1995
- Country of Publication:
- United States
- Language:
- English
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