Abstract
An algorithm for quantum mechanical variational calculations of bound states of diatomic molecules corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. The approach employs all-particle explicitly correlated Gaussian function for the wave-function expansion. The algorithm is tested in the calculations of the N = 1, v = 0,., 22 states of the HD+ ion.
Original language | English (US) |
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Article number | 164119 |
Journal | Journal of Chemical Physics |
Volume | 139 |
Issue number | 16 |
DOIs | |
State | Published - Oct 28 2013 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry