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Title: Multireference many-body perturbation theory: Application to O/sub 2/ potential energy surfaces

Abstract

A modification of multi-reference many-body perturbation theory is introduced and applied to potential surface calculations of the first /sup 3/..sigma../sup -//sub g/, /sup 1/..delta../sub g/, and /sup 1/..sigma../sup +//sub g/ bound states of O/sub 2/. The modification enhances the convergence and efficiency of both Rayleigh--Schroedinger and Brillouin--Wigner expansions by pre-diagonalizing the primary space and then contracting to a smaller dimension space before calculating perturbative corrections.

Authors:
; ;
Publication Date:
Research Org.:
Theoretical Division, T-12 MSJ569, University of California, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 National Laboratory, Los Alamos, New Mexico 87545
OSTI Identifier:
5910233
Resource Type:
Journal Article
Journal Name:
J. Chem. Phys.; (United States)
Additional Journal Information:
Journal Volume: 79:3
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; OXYGEN; ELECTRONIC STRUCTURE; MANY-BODY PROBLEM; PERTURBATION THEORY; POTENTIAL ENERGY; SERIES EXPANSION; ELEMENTS; ENERGY; NONMETALS; 640302* - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory

Citation Formats

Sheppard, M G, Schneider, B I, and Martin, R L. Multireference many-body perturbation theory: Application to O/sub 2/ potential energy surfaces. United States: N. p., 1983. Web. doi:10.1063/1.445892.
Sheppard, M G, Schneider, B I, & Martin, R L. Multireference many-body perturbation theory: Application to O/sub 2/ potential energy surfaces. United States. doi:10.1063/1.445892.
Sheppard, M G, Schneider, B I, and Martin, R L. Mon . "Multireference many-body perturbation theory: Application to O/sub 2/ potential energy surfaces". United States. doi:10.1063/1.445892.
@article{osti_5910233,
title = {Multireference many-body perturbation theory: Application to O/sub 2/ potential energy surfaces},
author = {Sheppard, M G and Schneider, B I and Martin, R L},
abstractNote = {A modification of multi-reference many-body perturbation theory is introduced and applied to potential surface calculations of the first /sup 3/..sigma../sup -//sub g/, /sup 1/..delta../sub g/, and /sup 1/..sigma../sup +//sub g/ bound states of O/sub 2/. The modification enhances the convergence and efficiency of both Rayleigh--Schroedinger and Brillouin--Wigner expansions by pre-diagonalizing the primary space and then contracting to a smaller dimension space before calculating perturbative corrections.},
doi = {10.1063/1.445892},
journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 79:3,
place = {United States},
year = {1983},
month = {8}
}