Fermi resonance perturbations of orbital angular momentum (Renner-Teller) coupling in triatomic molecules: The stretch-bender approach

Conference · Tue Dec 31 04:00:00 EST 1996

OSTI ID:437228

Duxbury, G; McDonald, B D ^[1]; Jungen, C ^[2]

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1. Strathclyde Univ., Glasgow (United Kingdom)
2. Universite de Paris-Sud, Orsay (France); and others

Fermi resonance effects on Renner-Teller coupling in NH{sub 2} and CH{sub 2} have been identified. The authors have developed an extension of the semi-rigid bender approach of Jungen and Merer and of Duxbury and Dixon to calculate the interplay between Renner-Teller and vibrational resonances in detail. The basic idea is that if in the semi-rigid bender the bond length relaxes to follow the minimum on the potential energy surface, the effect of the stretchbend coupling should be minimized in this basis. This should simplify the calculations compared to those using a full three dimensional basis when only a few quanta of the stretching vibrations are excited via resonances. The effects of the interplay between Renner-Teller and vibrational coupling will be discussed using some of the most recent data obtained for the b state of CH{sub 2}, making use of two-dimensional wavefunctions without and with Fermi resonance effects.

• OSTI ID: 437228
• Report Number(s): CONF-9606118--
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ANGULAR MOMENTUM
FERMI RESONANCE
MATHEMATICAL MODELS
METHYLENE RADICALS
NITROGEN HYDRIDES
SPECTROSCOPY
VIBRATIONAL STATES