TY - JOUR
T1 - Static dipole polarizability of electronically excited molecules
T2 - H2(B1Σu +)
AU - Grimes, R. M.
AU - Dupuis, M.
AU - Lester, W. A.
N1 - Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
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.
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U2 - 10.1016/0009-2614(84)85222-7
DO - 10.1016/0009-2614(84)85222-7
M3 - Article
AN - SCOPUS:48549109864
VL - 110
SP - 247
EP - 250
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3
ER -