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An extended variational method for calculating molecular multipole polarizabilities

✍ Scribed by Jean-Louis Rivail; Alain Cartier

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 388 KB
Volume: 61
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)87152-3

No coin nor oath required. For personal study only.

✦ Synopsis

The improvement proposed by ShuMa and Easa to the variational calculation of multipoie pokuizabdities of atoms has been applied to molecules. The convergence of the technique appears to be fair but the accuracy of the results is stron& dependent on the quality of the initial wavefunction. in the case of methane, the best values of the dipole-quadrupole znd pure quadrupole pokutiabilities are: (4xeu)-'A,,, = 0.7 19 X 1O'O m4, (4nro)-' C,,,, = f S62 X fO-50 ms I (4~0 j-t X GIPx,. = 1.350 X 1O-so ms_ _ _

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