Abstract
Quantum mechanical, non-relativistic, non-Born-Oppenheimer (non-BO) calculations are performed for the rovibrational spectrum of H2excited to the second rotational level. The non-BO wave functions of the considered states are expanded in terms of all-particle explicitly correlated Gaussian functions. The dissociation energies and rovibrational transition energies are calculated and compared with experimental values and values obtained in calculations performed by others. The average interparticle distances are calculated and compared with the corresponding values for HD. They show that H2is a more “diffuse molecule”. The nuclear-nuclear correlation functions are calculated and plotted to visualize the “non-BO molecular structure” of H2.
Original language | English (US) |
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Pages (from-to) | 188-191 |
Number of pages | 4 |
Journal | Chemical Physics Letters |
Volume | 669 |
DOIs | |
State | Published - 2017 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry