Static dipole polarizability of electronically excited molecules: H2(B1Σu
+)

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

doi:10.1016/0009-2614(84)85222-7

Static dipole polarizability of electronically excited molecules: H2(B1Σu +)

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

The dipole polarizability of H₂(B¹Σ_u ⁺) 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 language	English
Pages (from-to)	247-250
Number of pages	4
Journal	Chemical Physics Letters
Volume	110
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(84)85222-7
Publication status	Published - Sep 28 1984

ASJC Scopus subject areas

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

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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.",

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