Novel theory of the HD dipole moment. II. Computations

Journal Article · Tue Jan 01 04:00:00 EST 1985 · Phys. Rev. A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.31.34· OSTI ID:6213183

Thorson, W R; Choi, J H; Knudson, S K

In the preceding paper we derived a new theory of the dipole moments of homopolar but isotopically asymmetric molecules (such as HD, HT, and DT) in which the electrical asymmetry appears directly in the electronic Hamiltonian (in an appropriate Born-Oppenheimer separation) and the dipole moment may be computed as a purely electronic property. In the present paper we describe variation-perturbation calculations and convergence studies on the dipole moment for HD, which is found to have the value 8.51 x 10/sup -4/ debye at 1.40 a.u. Using the two alternative formulations of the electronic problem, we can provide a test of basis-set adequacy and convergence of the results, and such convergence studies are reported here. We have also computed vibration-rotation transition matrix elements and these are compared with experimental and other theoretical results.

• Research Organization: Department of Chemistry, The University of Alberta, Edmonton, Alberta, Canada T6G2G2
• OSTI ID: 6213183
• Journal Information: Phys. Rev. A; (United States), Journal Name: Phys. Rev. A; (United States) Vol. 31:1; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ASYMMETRY
CONVERGENCE
DEUTERIDES
DEUTERIUM COMPOUNDS
DIPOLE MOMENTS
ELECTRIC DIPOLE MOMENTS
ELECTRIC MOMENTS
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
ISOTOPE EFFECTS
PERTURBATION THEORY
ROTATIONAL STATES
VARIATIONAL METHODS
VIBRATIONAL STATES