✦ LIBER ✦

Dipole moment functions of NH and NH+ by ab initio effective valence shell Hamiltonian

✍ Scribed by Jong Keun Park; Hosung Sun

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 615 KB
Volume: 211
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)80153-g

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✦ Synopsis

The ab initio effective valence shell Hamiltonian (H') method has been extended to calculate molecular properties of valence states as well as energies. Both the effective Hamiltonian and effective molecular property operator are perturbatively expanded in powers of correlation, and contain contributions from excitations outside the multireference valence space. To demonstrate the validity of this method, dipole moment functions of several low-tying valence states of NH and NH+ have been calculated to the lowest nontrivial order in the correlations. Comparisons of H' results with those of other theoretical calculations show that the H' method provides a useful ab initio formalism for dipole moment functions.

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