Static dipole polarizability of electronically excited molecules

H2(B1Σu +)

R. M. Grimes, Michel Dupuis, W. A. Lester

Research output: Contribution to journal › Article

6 Citations (Scopus)

Abstract

The dipole polarizability of H2(B1Σu +) is computed using extended Gaussian basis sets and Hartree-Fock, multiconfiguration Hartree-Fock, and configuration interaction wavefunctions. Electron correlation contributions are found to be significant (≈ 25%) with the largest contribution arising from angular correlation. With a full CI wavefunction, the components of the dipole polarizability were computed to be (in au): α⊥ = 50 and α| = 257.

Original languageEnglish
Pages (from-to)247-250
Number of pages4
JournalChemical Physics Letters
Volume110
Issue number3
DOIs
Publication statusPublished - Sep 28 1984

Fingerprint

Wave functions
dipoles
Electron correlations
Molecules
angular correlation
configuration interaction
molecules
electrons

ASJC Scopus subject areas

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

Cite this

Static dipole polarizability of electronically excited molecules : H2(B1Σu +). / Grimes, R. M.; Dupuis, Michel; Lester, W. A.

In: Chemical Physics Letters, Vol. 110, No. 3, 28.09.1984, p. 247-250.

Research output: Contribution to journal › Article

Grimes, RM, Dupuis, M & Lester, WA 1984, 'Static dipole polarizability of electronically excited molecules: H2(B1Σu +)', Chemical Physics Letters, vol. 110, no. 3, pp. 247-250. https://doi.org/10.1016/0009-2614(84)85222-7
Grimes RM, Dupuis M, Lester WA. Static dipole polarizability of electronically excited molecules: H2(B1Σu +). Chemical Physics Letters. 1984 Sep 28;110(3):247-250. https://doi.org/10.1016/0009-2614(84)85222-7
Grimes, R. M. ; Dupuis, Michel ; Lester, W. A. / Static dipole polarizability of electronically excited molecules : H2(B1Σu +). In: Chemical Physics Letters. 1984 ; Vol. 110, No. 3. pp. 247-250.
@article{67d673fbeb144990afd8a4dc0443a391,
title = "Static dipole polarizability of electronically excited molecules: H2(B1Σu +)",
abstract = "The dipole polarizability of H2(B1Σu +) is computed using extended Gaussian basis sets and Hartree-Fock, multiconfiguration Hartree-Fock, and configuration interaction wavefunctions. Electron correlation contributions are found to be significant (≈ 25{\%}) with the largest contribution arising from angular correlation. With a full CI wavefunction, the components of the dipole polarizability were computed to be (in au): α⊥ = 50 and α| = 257.",
author = "Grimes, {R. M.} and Michel Dupuis and Lester, {W. A.}",
year = "1984",
month = "9",
day = "28",
doi = "10.1016/0009-2614(84)85222-7",
language = "English",
volume = "110",
pages = "247--250",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - Static dipole polarizability of electronically excited molecules

T2 - H2(B1Σu +)

AU - Grimes, R. M.

AU - Dupuis, Michel

AU - Lester, W. A.

PY - 1984/9/28

Y1 - 1984/9/28

N2 - The dipole polarizability of H2(B1Σu +) is computed using extended Gaussian basis sets and Hartree-Fock, multiconfiguration Hartree-Fock, and configuration interaction wavefunctions. Electron correlation contributions are found to be significant (≈ 25%) with the largest contribution arising from angular correlation. With a full CI wavefunction, the components of the dipole polarizability were computed to be (in au): α⊥ = 50 and α| = 257.

AB - The dipole polarizability of H2(B1Σu +) is computed using extended Gaussian basis sets and Hartree-Fock, multiconfiguration Hartree-Fock, and configuration interaction wavefunctions. Electron correlation contributions are found to be significant (≈ 25%) with the largest contribution arising from angular correlation. With a full CI wavefunction, the components of the dipole polarizability were computed to be (in au): α⊥ = 50 and α| = 257.

UR - http://www.scopus.com/inward/record.url?scp=48549109864&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=48549109864&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(84)85222-7

DO - 10.1016/0009-2614(84)85222-7

M3 - Article

VL - 110

SP - 247

EP - 250

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3

ER -

Access to Document