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The computation of floating functions and their use in force constant calculations (1988)

Hurley, A. C.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 9 (1988), S. 75-79

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: It is shown how standard computer programs for calculating the equilibrium geometry of a molecule may be adapted to yield floating functions. These functions satisfy the Hellmann-Feynman theorem and so lead to simple electrostatic interpretations of intramolecular forces and vibrations. The theory is illustrated by detailed calculations for the water molecule.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540090110

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