Methanol as a flexible model
Conference
·
OSTI ID:437210
- Monash Univ., Clayton Victoria (Australia)
- Research Laboratory for Crystal Physics, Budapest (Hungary)
A method based on the semi rigid bender and the flexible model approaches has been developed for the internal rotation motion in methanol. For construction of the torsion Hamiltonian matrix a K-dependent trigonometric variational basis set adapted to C{sub 3v} symmetry was employed. Functions of molecular geometry parameters were chosen as a Fourier series in the torsional angle {rho} allowing geometry relaxation of both the top and the frame during the revolution of the top. It was found that when considering certain idealized cases of structure variation with torsional angle, an unusual splitting of the A{sub 1} and A{sub 2} energy levels occurs in the extreme case of a free rotor.
- OSTI ID:
- 437210
- Report Number(s):
- CONF-9606118--
- Country of Publication:
- United States
- Language:
- English
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