J 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, Ivan

Basic 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

HUBAČ, Ivan

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

DOI

http://dx.doi.org/10.1080/00268970600662499

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

UF

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.
Displayed: 28/10/2024 11:42