Correlation Corrections to the Molecular Dipole Moment of Closed Shell Molecules via Møller-Plesset Perturbation Theory

Autor:	C. Van Alsenoy, H. P. Figeys, Paul Geerlings
Přispěvatelé:	General Chemistry, Vrije Universiteit Brussel
Rok vydání:	2010
Předmět:	Moment (mathematics) Dipole Chemistry Quantum mechanics Quantum electrodynamics Møller–Plesset perturbation theory Transition dipole moment Physics::Atomic and Molecular Clusters Unrestricted Hartree–Fock General Chemistry Perturbation theory Open shell Spin-½
Zdroj:	Bulletin des Sociétés Chimiques Belges. 87:349-357
ISSN:	0037-9646
DOI:	10.1002/bscb.19780870504
Popis:	Using Moller-Plesset perturbation theory a general expression is derived for the second order correlation corrections to the molecular dipole moment obtained via a Spin Unrestricted Hartree Fock procedure. It is shown that this expression can be considerably simplified in the case of a closed-shell molecule. The final result is computationally attractive.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee740738503d31ff359d6818f298e686 https://doi.org/10.1002/bscb.19780870504 Zobrazit plný text záznamu