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- W4210939914 abstract "Publisher SummaryThis chapter discusses the various aspects of coordinates in vibrational analysis. Accurate potential force field of the molecule is an essential prerequisite for the molecular interpretation of experimental dipole moment derivatives. The transformation of the dipole moment derivatives into quantifies characterizing the electronic structure of the molecule is only possible if the forms of the vibrations are known with satisfactory accuracy. Vibrational forms are determined in the process of normal coordinate analysis based on data for the atomic masses, molecular geometry and potential force field. The most rational approach in solving the classical vibrational motion problem includes simplification of the expressions for kinetic and potential energy by determining normal vibrational coordinates. The Eckart–Sayvetz conditions imply that, if during the vibration a small translation of the center of masses is invoked, the origin of the Cartesian reference system is displaced so that no linear momentum is produced. It is found that to satisfy the Eckart–Sayvetz conditions in the cases of vibrational modes belonging to symmetry species that contain rotation, a certain compensatory rotation of the molecule is implicit in the respective internal or symmetry coordinates." @default.
- W4210939914 created "2022-02-09" @default.
- W4210939914 date "1996-01-01" @default.
- W4210939914 modified "2023-09-28" @default.
- W4210939914 title "Chapter 2 Coordinates in vibrational analysis" @default.
- W4210939914 doi "https://doi.org/10.1016/s0090-1911(96)80007-2" @default.
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