Chemical applications of molecular quantum theory
Abstract
Molecular systems of chemical interest are investigated with the aid of molecular quantum theory. The self-consistent field (SCF) method is used to predict the molecular structures of ClF/sub 2/, ClF/sub 4/ and Cl/sub 3/ radicals, and the ions ClF/sub 2//sup +/, ClF/sub 2//sup -/, ClF/sub 4//sup +/ and ClF/sub 4//sup -/. The ClF/sub 2/ and Cl/sub 3/ radicals are predicted to be bent with bond angles of 145.2/sup 0/ and 158.6/sup 0/, respectively, while the ions ClF/sub 2//sup +/ and ClF/sub 2//sup -/ are predicted to be bent with a bond angle of 97.4/sup 0/ and linear, respectively. The geometry predictions for the ClF/sub 4/ radical and the ClF/sub 4//sup +/ ion are found to be notably basis set dependent. The ClF/sub 4//sup -/ ion is predicted to be square-planar. Multi-configuration self-consistent field (MCSCF) calculations have yielded the dipole moment function for the /sup 1/sigma/sup +/ state of HI, which qualitatively confirms the experimental finding that the dipole derivative at R/sub e/ is negative. The /sup 2/sigma/sup +/ F + H/sub 2/ potential energy surface is studied extensively with the configuration interaction (CI) method. The most complete calculations yield an activation energy of 2.74 kcal/mole and an exothermicity of 30.0 kcal/mole. The production of a potential energy surface of ''chemical accuracy'' for this system is found to be more difficult than previously believed. The simplest hydrophobic model, the water-methane system, is studied with the SCF…
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