Theoretical studies of rotation induced Fermi resonances in HOCl

Journal Article · Fri Oct 01 04:00:00 EDT 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.480053· OSTI ID:686852

Chen, R; Guo, H ^[1]; Skokov, S; Bowman, J M ^[2]

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1. Department of Chemistry and Albuquerque High Performance Computing Center, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
2. 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, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 111; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
FERMI RESONANCE
HYDROGEN COMPOUNDS
HYPOCHLOROUS ACID
PHOTOCHEMISTRY
QUANTUM NUMBERS
ROTATIONAL STATES
VIBRATIONAL STATES
WAVE FUNCTIONS