✦ LIBER ✦

Calculations of electric dipole hyperpolarizability of polyatomic molecules

✍ Scribed by P. Lazzeretti; R. Zanasi

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 449 KB
Volume: 39
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80086-3

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✦ Synopsis

Hartree-Fock perturbation theory is employed to compute electric dipole hyperpolarizabilities ofwater, ammo& and methane with three different CT0 basis sets. The results were extremely sensitive to the form of zero-order HT; wavefunctions. In mrne 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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