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Second-order optical properties and van der Waals coefficients of atoms and molecules in the random phase approximation

Martin, Patrick H. S. and Henneker, W. H. and McKoy, Vincent (1974) Second-order optical properties and van der Waals coefficients of atoms and molecules in the random phase approximation. Chemical Physics Letters, 27 (1). pp. 52-56. ISSN 0009-2614. doi:10.1016/0009-2614(74)80442-2.

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An RPA calculation and a direct sum over states is used to calculate second-order optical properties and van der Waals coefficients. A basis set expansion technique is used and no continuum-like functions are included in the basis. However, unlike other methods we do not force the basis functions to satisfy any sum-rule constraints but rather the formalism (RPA) is such that the Thomas-Reiche-Kuhn sum rule is satisfied exactly. Central attention is paid to the dynamic polarizability from which most of the other properties are derived. Sample results are shown for helium and molecular hydrogen. Agreement with experiment and other theoretical approaches is good and the practicality of our method suggests its application to larger molecular systems and other properties.

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Additional Information:© 1974 Published by Elsevier B.V. Received 18 March 1974. Supported by a grant from the National Science Foundation. Contribution No. 4858. CNPq (Brasil) Predoctoral Fellow. One of us (P.H.S.M.) thanks Marco A.C. Nascimento for his interest and helpful discussions and the CNPq (Brasil) for financial support He also thanks the Physical Chemistry Department of the Universidade Federal do Rio de Janeiro for granting him a leave of absence to carry out his graduate work at Caltech.
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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)UNSPECIFIED
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics 4858
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ID Code:62166
Deposited By: Ruth Sustaita
Deposited On:17 Nov 2015 23:44
Last Modified:10 Nov 2021 22:58

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