Detailed Information on Publication Record
2006
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
HUBAČ, IvanBasic information
Original name
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
Authors
Edition
MOLECULAR PHYSICS, GB - Spojené království Velké Británie a, 2006, 0026-8976
Other information
Language
English
Type of outcome
Článek v odborném periodiku
Field of Study
10301 Atomic, molecular and chemical physics
Confidentiality degree
není předmětem státního či obchodního tajemství
Organization unit
Faculty of Philosophy and Science in Opava
UT WoS
000238612500032
Keywords in English
FULL CONFIGURATION-INTERACTION, COUPLED-CLUSTER THEORY, POTENTIAL-ENERGY CURVES, DOUBLE-ZETA BASIS, POLARIZATION FUNCTIONS, ELECTRONIC-STRUCTURE, ROTATIONAL BARRIER, PADE APPROXIMANTS, GROUND-STATE, MOLECULE
Tags
Tags
International impact, Reviewed
Změněno: 27/1/2021 14:34, Mgr. Pavlína Jalůvková
Abstract
V originále
The multireference, state specific, second-order, Brillouin-Wigner perturbation theory is presented. A posteriori corrections are made which in the case of a single reference function recover the well-known formula of second-order many-body perturbationtheory, i.e. Moller-Plesset 'MP2' theory, and in the multireference case yields a state specific multireference second-order Rayleigh-Schrodinger perturbation theory. Applications to the bond breaking processes in the ground states of the BH and FH molecules are described using basis sets for which the corresponding full configuration interaction calculations are possible. Multireference Brillouin-Wigner coupled cluster calculations, in the CCSD approximation, are presented for these diatomic moleculesusing the same basis sets.