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A global electric dipole function of ammonia and isotopomers in the electronic ground state

Abstract : 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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https://hal-upec-upem.archives-ouvertes.fr/hal-00693482
Contributor : Gilberte Chambaud <>
Submitted on : Wednesday, May 2, 2012 - 5:09:16 PM
Last modification on : Wednesday, February 26, 2020 - 7:06:08 PM

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R. Marquardt, M. Quack, I. Thanopulos, D. Luckhaus. A global electric dipole function of ammonia and isotopomers in the electronic ground state. Journal of Chemical Physics, American Institute of Physics, 2003, 119 (20), pp.10724--10732. ⟨10.1063/1.1617272⟩. ⟨hal-00693482⟩

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