Accurate multipole moments for H2 and D2 including the effects of electron correlation and molecular vibration and rotation
- 1 March 1993
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 78 (4) , 1039-1046
- https://doi.org/10.1080/00268979300100671
Abstract
Explicitly correlated Gaussian geminal wavefunctions of the valence bond type are constructed for the ground electronic state of H2 at 11 different bond lengths between 0.8a 0 and 2.6a 0. The variational potential energy curve is parallel to and about 0.08 cm-1 above the exact one. These wavefunctions are used to calculate multipole moments QL , up to rank 10, as a function of bond length. Rovibrational averages for selected states and thermal averages for selected temperatures are reported. The effects of isotopic substitution are also considered.Keywords
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