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

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

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

Static dipole polarizability of electronically excited molecules: H₂(B¹Σ_u ⁺)

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

Department of Chemical and Biological Engineering

Lawrence Berkeley National Laboratory

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

7 Scopus citations

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
State	Published - Sep 28 1984

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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 M. Dupuis and Lester, \{W. A.\}",

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T1 - Static dipole polarizability of electronically excited molecules

T2 - H2(B1Σu +)

AU - Grimes, R. M.

AU - Dupuis, M.

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 - https://www.scopus.com/pages/publications/48549109864

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

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

M3 - Article

AN - SCOPUS:48549109864

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VL - 110

SP - 247

EP - 250

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Static dipole polarizability of electronically excited molecules: H₂(B¹Σ_u ⁺)

Abstract

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