Energies and properties of the H 2 + isotopologues using fully nonadiabatic wavefunctions
Abstract
We have optimised fully nonadiabatic trial wavefunctions for the lowest several vibrational states of H2+, HD+, HT+, D2+, DT+ and T2+ using variational Monte Carlo methods. With these wavefunctions we then computed the nonrelativistic energy, the lowest-order relativistic corrections and a variety of geometrical properties for each isotopologue.
Fields of Study & Subjects
Quantum Mechanics and Non-Hermitian Physics
Advanced Chemical Physics Studies
Atomic and Molecular Physics
Publication details
- Journal / source
- Molecular Physics
- Publisher
- Informa UK Limited
- Publication date
- 6 January 2026
- Language
- EN