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Author Salem, L. ♦ Alexander, M.
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Publisher American Institute of Physics (AIP)
Language English
Subject Keyword MATHEMATICS AND COMPUTING ♦ ATOMS ♦ DENSITY ♦ DIFFERENTIAL EQUATIONS ♦ ELECTRONS ♦ MATHEMATICS ♦ NUMERICALS ♦ POLARIZATION ♦ QUANTUM MECHANICS ♦ TESTING
Abstract Simple calculations of atomic forces and of force constants in homonuclear diatomics confirm the unreliability of the Hellmann-- Feynman procedure for calculating molecular forces unless very accurate one-electron densities are used. Electronic forces are extremely sensitive to polarization and to small density changes near atomic centers, so that in general they cannot be used alone to determine accurately a totally a priori one-electron density. They may, however, be useful in testing the features of the density obtained from a variational wavefunction.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1963-01-01
Publisher Department Harvard Univ., Cambridge, Mass.
Journal Journal of Chemical Physics
Volume Number 39
Issue Number 11
Organization Harvard Univ., Cambridge, Mass.


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