Matrix elements for Ĵ2 and Ĵz operators over explicitly correlated Cartesian Gaussian functions

Pawel M. Kozlowski, Ludwik Adamowicz

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

General formalism for evaluation of multiparticle integrals involving J̌2 and J̌z 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. © 1995 John Wiley & Sons, Inc.

Original languageEnglish (US)
Pages (from-to)367-376
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume55
Issue number5
DOIs
StatePublished - 1995

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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