Theoretical studies of rotation induced Fermi resonances in HOCl
- Department of Chemistry and Albuquerque High Performance Computing Center, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
- Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)
Theoretical investigations of rotation induced Fermi resonances in HOCl are carried out using several different quantum mechanical methods. Due to shape differences of the eigenfunctions, nearby vibrational levels may be energetically tuned to form Fermi (or anharmonic) resonances by varying rotational quantum numbers. Such rotation induced Fermi resonances have been observed experimentally in HOCl, for example, for bright states (3,2,0) and (4,0,0) by Abel {ital et al.} [J. Chem. Phys. {bold 104}, 3189 (1996) and {ital ibid}. {bold 106}, 3103 (1997)]. Using an {ital ab initio} potential, this work shows that the (3,2,0) state is significantly mixed with the (2,3,3) state near J=28 and K=4, and J=14 and K=3, while the (4,0,0) state forms a Fermi pair with (3,2,1) near J=43 and K=8. The wave functions of the Fermi pairs display significant deformation due to the mixing. Both the rotation induced degeneracy and coupling strength are found to be important. {copyright} {ital 1999 American Institute of Physics.}
- OSTI ID:
- 686852
- Journal Information:
- Journal of Chemical Physics, Vol. 111, Issue 16; Other Information: PBD: Oct 1999
- Country of Publication:
- United States
- Language:
- English
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