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Rho-Axis-Method Hamiltonian for Molecules Having One Methyl Rotor and C1 Point-Group Symmetry at Equilibrium

Published

Author(s)

I Kleiner, Jon T. Hougen

Abstract

Two modifications of the rho-axis-method torsion-rotation Hamiltonian for fitting spectra of methyl top molecules belonging to the C-s point group at equilibrium which are required to treat molecules with C-1 equilibrium configurations are described: (i) The permutation-inversion group must be changed from G(6) to G(3), which causes the A(1) and A(2) species to coalesce into a single A species, and which also introduces the slight complication of separably degenerate E species. (ii) One term must be added to the second-order contact-transformation-reduced Hamiltonian and seven terms must be added to the fourth-order reduced Hamiltonian. Programming strategies for this Hamiltonian are also discussed. In particular, portions of the C-1 computer code requiring complex arithmetic are indicated, and three schemes for checking the internal consistency of the C-1 code are suggested.
Citation
Journal of Chemical Physics
Volume
119
Issue
No. 11

Keywords

C<sub>1</sub> point group, computer program, G<sub>3</sub> permutation inversion group, internal rotation, least squares fits, torsion-rotation

Citation

Kleiner, I. and Hougen, J. (2003), Rho-Axis-Method Hamiltonian for Molecules Having One Methyl Rotor and C<sub>1</sub> Point-Group Symmetry at Equilibrium, Journal of Chemical Physics (Accessed April 24, 2024)
Created August 31, 2003, Updated October 12, 2021