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)|
|Journal||Journal of Chemical Physics|
|State||Published - Oct 28 2013|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry