Showing papers by "Willis B. Person published in 1983"
TL;DR: In this article, the authors proposed a method to solve the problem of energy minimization in the field of particle physics, using an energy minimisation algorithm based on the concept of energy maximization.
Abstract: Author Institution: Institute of Physics, Polish Academy of Sciences; Department of Chemistry, University of Florida
177 citations
TL;DR: In this paper, the infrared intensities for the three fundamental vibrations of the H2O monomer have been analyzed to obtain experimental values for the atomic polar tensors (APTs) for the atoms in the monomer.
Abstract: The infrared intensities for the three fundamental vibrations of the H2O monomer have been analyzed to obtain experimental values for the atomic polar tensors (APTs) for the atoms in the monomer. These APTs have been compared with values calculated for the monomer by an ab initio quantum mechanical treatment using IBMOL‐5 with a 4‐31G basis set. The agreement is satisfactory enough to extend the ab initio calculation to the atoms in the linear water dimer. It is argued that the differences in the APTs from monomer to dimer (and, hence, the intensities for the intramolecular vibrations of the water dimer in terms of the corresponding intensities for the monomer) can be predicted with reasonable certainty by this treatment. The spectrum predicted for the water dimer compares very favorably with the experimental spectrum for the dimer in a N2 matrix, reported by Tursi and Nixon. The calculated APTs for the atoms in the monomer and in the dimer are subjected to a ‘‘charge–charge flux–overlap’’ (CCFO) analysis...
154 citations
4 citations