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

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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.
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