Coupled Hartree-Fock perturbation theory is employed to compute electric dipole hyperpolarizabilities of water, ammonia and methane with three different GTO basis sets. The results were extremely sensitive to the form of zero-order HF wave-functions. In some cases large discrepancies between computed and experimental values suggest that the latter ones must be reviewed. A comparison with other computations is also made.
Calculations of electric dipole hyperpolarizability of polyatomic molecules / Lazzeretti, Paolo; R., Zanasi. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 39:(1976), pp. 323-327.
Calculations of electric dipole hyperpolarizability of polyatomic molecules
LAZZERETTI, Paolo;
1976
Abstract
Coupled Hartree-Fock perturbation theory is employed to compute electric dipole hyperpolarizabilities of water, ammonia and methane with three different GTO basis sets. The results were extremely sensitive to the form of zero-order HF wave-functions. In some cases large discrepancies between computed and experimental values suggest that the latter ones must be reviewed. A comparison with other computations is also made.
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