Force Constants and Dipolehyphen;Moment Derivatives of Molecules from Perturbed Hartreendash;Fock Calculations. I

摘要

General expressions for the force constants and dipolehyphen;moment derivatives of molecules are derived, and the problems arising in their practical application are reviewed. Great emphasis is placed on the use of the Hartreendash;Fock function as an approximate wavefunction, and a number of its properties are discussed and rehyphen;emphasised. The main content of this paper is the development of a perturbed Hartreendash;Fock theory that makes possible the direct calculation of force constants and dipolehyphen;moment derivatives from SCFndash;MO wavefunctions. Essentially the theory yieldspart;phgr;ithinsp;sol;thinsp;part;RJagr;, the derivative of an MO with respect to a nuclear coordinate.