Abstract
An algorithm for direct non-Born-Oppenheimer quantum mechanical variational calculations of bound states of binuclear systems with Coulombic interactions corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. Contributions corresponding to each of the particles being angularly excited are taken into account. All-particle explicitly correlated Gaussian basis functions with Cartesian angular factors are used in the approach. The method is tested in the calculations of various three-particle systems including heteronuclear electronic (HD+) and muonic (e.g. pdμ) ions.
Original language | English (US) |
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Article number | 195101 |
Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |
Volume | 48 |
Issue number | 19 |
DOIs | |
State | Published - Oct 14 2015 |
Keywords
- explicitly correlated Gaussian functions
- non-Born-Oppenheimer method
- rovibrational states
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics