Novel theory of the HD dipole moment. II. Computations

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