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 language | English |
|---|---|
| Pages (from-to) | 247-250 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 110 |
| Issue number | 3 |
| DOIs | |
| 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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Grimes, R. M., Dupuis, M., & Lester, W. A. (1984). Static dipole polarizability of electronically excited molecules: H2(B1Σu
+). Chemical Physics Letters, 110(3), 247-250. https://doi.org/10.1016/0009-2614(84)85222-7