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Dipole properties of atoms and molecules in the random phase approximation

Martin, Patrick H. S. and Henneker, W. H. and McKoy, Vincent (1975) Dipole properties of atoms and molecules in the random phase approximation. Journal of Chemical Physics, 62 (1). pp. 69-79. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120809-113030743

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Abstract

A random phase approximation (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 continuumlike 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. Application is made to helium and molecular hydrogen. In addition to the polarizability and van der Waals coefficients, results are given for the molecular anisotropy of H_2, Rayleigh scattering cross sections, and Verdet constants as a function of frequency. Agreement with experiment and other theories is good. Other energy weighted sum rules are calculated and compare very well with previous estimates. The practicality of our method suggests its applications to larger molecular systems and other properties.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.430241 DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v62/i1/p69_s1PublisherUNSPECIFIED
Additional Information:© 1975 American Institute of Physics. Received 6 May 1974. Online Publication Date: 3 September 2008. Supported by a grant from the National Science Foundation.
Funders:
Funding AgencyGrant Number
NSF UNSPECIFIED
Subject Keywords:HELIUM, HYDROGEN, POLARIZATION, DIPOLE MOMENTS, VAN DER WAALS FORCES, RAYLEIGH SCATTERING, RANDOM PHASE APPROXIMATION
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics4879
Classification Code:PACS: 32.10.Dk, 33.15.Kr
Record Number:CaltechAUTHORS:20120809-113030743
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120809-113030743
Official Citation: Dipole properties of atoms and molecules in the random phase approximation Patrick H. S. Martin, W. H. Henneker, and Vincent McKoy J. Chem. Phys. 62, 69 (1975); http://dx.doi.org/10.1063/1.430241
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33054
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:09 Aug 2012 18:50
Last Modified:26 Dec 2012 15:55

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