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Ab initio calculation of the anharmonic force and dipole fields of nitrogen trifluoride

✍ Scribed by Riccardo Tarroni; Paolo Palmieri; Maria Luisa Senent; Andrew Willetts

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 435 KB
Volume: 257
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00526-x

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✦ Synopsis

The anharmonic force and electric dipole fields of nitrogen trifluoride were obtained from ab initio computations using the second-order Moller-Plesset (MP2) level of theory for the harmonic part of the force field and dipole first derivatives and Hartree-Fock self-consistent field (HF-SCF) for higher order derivatives. Following a previously proposed procedure, the theoretical computations are further improved by fitting a small number of scaling parameters to a selected set of experimental observables.

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