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1 Polish Journal of Chemistry

1 1998

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Dipole moment and polarizability functions of ammonia: a linear-response coupled-cluster study

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Piecuch P. , Spirko V. , Paldus J.

tom Vol. 72, nr 7S

1635-1656

The recently development orthogonally spin-adapted linear-response coupled-cluster theory with singly and doubly excited cluster (LRCCSD) has been employed to calculate the dipole moment and parallel polarizability functions of ammonia over a wide range of values of the inversional and symmetric stretch coordinates. Using the eigenstates of the experimentally derived nonrigid invertor Hamiltonian of ammonia and the LRCCSD property functions, the transition dipole moments between several low-lying inversional states and the rovibrationally averaged parallel polarizabilities for several values of the inversional quantum number have been evaluated. The calculated transition dipole moments and rovibrationally averaged polarizabilities have been found to be in excellent agreement with the available experimental and theoretical data, indicating the suitability of the ab initio LRCCSD theory for such calculations. The LRCCSD transition dipole moments are far more accurte than all previously obtained ab initio values.