AB INITIOANALYTIC FORCE CONSTANT USING SPHERICAL GAUSSIAN FUNCTION

A. H. Pakiari () and M. Solimannejad ()
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A. H. Pakiari: Chemistry Department, College of Sciences, Shiraz University, Shiraz, 71454, Iran
M. Solimannejad: Chemistry Department, College of Sciences, Shiraz University, Shiraz, 71454, Iran

International Journal of Modern Physics C (IJMPC), 2002, vol. 13, issue 02, 127-132

Abstract: Analytic second derivative of molecular energy with respect to all parameters for floating Gaussian type orbitals were proposed for the first time in our group.1In the present study, further simplification and application has been made and the viability of the method was demonstrated by writing a program and computing the analytic force constant ofH2, LiH and BH molecules. It is shown that this method is efficient both in accuracy and saving in computational time.

Keywords: Second derivative; force constant; Gaussian function; diatomic molecules (search for similar items in EconPapers)
Date: 2002
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DOI: 10.1142/S0129183102003139

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