Highly accurate calculation of the energy levels of the molecular ion
- 14 February 1998
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic, Molecular and Optical Physics
- Vol. 31 (3) , 383-392
- https://doi.org/10.1088/0953-4075/31/3/008
Abstract
In this paper we present a new numerical method for the calculation of energy levels of the non-relativistic molecular ion , which is `exact', i.e. beyond the Born-Oppenheimer approximation. It relies on the choice of a suitable basis using the dynamical symmetries of the system, in which the Hamiltonian is a sparse banded matrix. The numerical diagonalization of the Hamiltonian produces well converged energy levels, with a typical accuracy of , and also highly accurate wavefunctions.Keywords
This publication has 15 references indexed in Scilit:
- Photo-ionization of the helium atom close to the double-ionization threshold: Towards the Ericson regimeEurophysics Letters, 1997
- Absolute Frequency Measurement of theTransitions in Hydrogen and Deuterium: New Determination of the Rydberg ConstantPhysical Review Letters, 1997
- Determination of the Electron's Atomic Mass and the Proton/Electron Mass Ratio via Penning Trap Mass SpectroscopyPhysical Review Letters, 1995
- Double photoexcitation of1P0states in heliumJournal of Physics B: Atomic, Molecular and Optical Physics, 1993
- Novel dynamical symmetries of asymmetrically doubly excited two-electron atomsJournal of Physics B: Atomic, Molecular and Optical Physics, 1992
- The 1sσgand 2pσustates of the H2+, D2+and HD+ionsMolecular Physics, 1991
- The Killingbeck method for standard adiabatic calculations for the one-electron two-centre problemJournal of Physics B: Atomic, Molecular and Optical Physics, 1989
- Microwave electronic spectrum of the H2+ ionChemical Physics Letters, 1989
- Adiabatic representation in the three-body problem with a Coulomb interaction. III. Asymptotics of solutions as R→∞Journal of Physics B: Atomic and Molecular Physics, 1981
- Ground State of Two-Electron AtomsPhysical Review B, 1958