Ground state properties of HD

✍ Scribed by David M. Bishop; Lap M. Cheung

• Publisher: Elsevier Science
• Year: 1978
• Tongue: English
• Weight: 379 KB
• Volume: 55
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(78)84045-7

✦ Synopsis

A variational non-adïabatic cakuïation for the ground state of HD is reported. Tire energy and ether expectation values, including the transition dipole moment for rhe R(0) band, are discussed.

Recentiy we have reported variational non-adiabatic calculations for Hi (and its isotopes) and

Hz [1-3] and in thi~ paper we do the same thmg for the ground state of HD. This is the fitst v~r&km~~ nonadiabatic cakulation for HD and the first calculation of certain expectation values for HD by any method. Prevïously onfy a variatiornd-perturbation technique ]4,5] or a som-over-states method 161 has been ap-@ed. In particular we fmd that the transition dipole moment for the pure rotation 0-0 band, R(O), is -8.65 X 10W4 D. This is in good agreement with other theoretical estimates but signifìcantly different from the experimental valtre.

Excluding relativistic and radiative effects the exact hamiltonian of a two-electron diatomic moIecuIe AB ín the centre-of-mass system may be written in atomic unìts as ]7]