ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Three-dimensional potential energy surfaces for the X˜ 2A″ and A˜ 2A′ states of HNF are reported in the present paper. The ab initio calculations are carried out at the multireference configuration interaction (MRD–CI) level of theory employing a large basis set. The X˜ 2A″ potential surface possesses a deep potential well. Both surfaces have a bent equilibrium, at approximately 100 deg for the ground state and at about 125 deg for the excited one. The two electronic states become degenerate at the linear geometry. Variational calculations for the vibrational energies and the corresponding wave functions have been performed on three-dimensional fitted potential energy surfaces. The first 101 levels of the X˜ 2A″ state and the lowest 51 levels of the A˜ 2A′ manifold are reported, and their vibrational modes are assigned on the basis of the nodal structure of the corresponding wave functions. The A˜ 2A′ vibrational states consist of well-defined polyads with polyad quantum number P=3ν1+ν2+ν3, where ν1−ν3 are the H–N stretching, bending, and N–F stretching quantum numbers, respectively. The calculated barrier height, vertical and adiabatic excitation energies, as well as the dissociation limits, agree satisfactorily with the available experimental data. This underlines that the overall accuracy of the potential energy surfaces is good. © 1998 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.477406
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