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Relativistic scattered-wave theory. II - Normalization and symmetrizationFormalisms for normalization and symmetrization of one-electron Dirac scattered-wave wavefunctions are presented. The normalization integral consists of one-dimensional radial integrals for the spherical regions and an analytic expression for the intersphere region. Symmetrization drastically reduces the size of the secular matrix to be solved. Examples for planar Pb2Se2 and tetrahedral Pd4 are discussed.
Document ID
19780050226
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
doi:10.1063/1.436095
Authors
Yang, C. Y. (NASA Ames Research Center Computational Chemistry Group, Moffett Field, Calif., United States)
Date Acquired
August 9, 2013
Publication Date
March 15, 1978
Publication Information
Publication: Journal of Chemical Physics
Volume: 68
Subject Category
Atomic And Molecular Physics
Accession Number
78A34135
Distribution Limits
Public
Copyright
Other

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