期刊
JOURNAL OF CHEMICAL PHYSICS
卷 119, 期 20, 页码 10724-10732出版社
AMER INST PHYSICS
DOI: 10.1063/1.1617272
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A global analytical representation of the electric dipole hypersurface for ammonia and isotopomers is developed as a function of bond lengths and bond angles. Its simple and general form allows for the simultaneous description of all three dipole moment components using a small number of parameters. The parameter values are determined by adjustment to dipole moment values obtained from ab initio calculations at the second-order Moller-Plesset and multiconfiguration self-consistent field level of theory. The dipole function is used to calculate six-dimensional transition moments for NH3, using wave functions obtained from a variational calculation and a global analytical representation of the potential hypersurface. The comparison with experiment demonstrates a fairly reliable description of the electric dipole hypersurface for molecular structures with potential energy equivalent to up to 10000 cm(-1). At higher excitations a qualitatively correct asymptotic behavior of the dipole function is assured by construction. (C) 2003 American Institute of Physics.
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