Analysis of the CH-chromophore spectra and dynamics in dideutero-methyliodide CHD₂I1

Anharmonic resonances in the CH chromophore overtone spectra of CHBrF2

“…The discrepancies can be ascribed not only to additional local resonances not explicitly considered by the Hamiltonian employed in the present study, but also to the presence, in some integration ranges, of other bands. The magnitude of the deviations is comparable to that reported by other authors [24,26]. No significant differences between the values computed employing the fit with 12 degrees of freedom and those Table 2 we reports the value derived from the former.…”

Fundamentals of Rotation–Vibration Spectra

“…The general Fermi resonance treatment has been extended to the CH-chromophore in C s and C 1 symmetrical environments; in addition to the Fermi resonances, Darling-Dennison resonances (of a "quartic" type) involving the two CH-bending modes and "cubic" anharmonic resonances coupling the two bending modes a and b with the stretching mode s by an effective coupling constant k sab are included. We refer to Horká et al (2008) as a paper which also includes a summary of results for many molecules. An extensive treatment of various aspects of (a) From direct fit to experimental data (Segall et al 1987, Lewerenz and Quack 1988, Dübal et al 1989, Ross et al 1989b, Davidsson et al 1991.…”

“…The underlined states have A symmetry in a C s symmetric molecule. [Reproduced with permission fromHorká et al (2008). ]…”

“…The ac plane defines the C s symmetry plane in the plane of the page, the b axis being perpendicular to the ac plane. The equilibrium geometry parameters are from ab initio calculations byHorká et al (2008). [Reproduced with permission fromAlbert et al 2010.…”

Molecular spectroscopy and dynamics: a polyad-based perspective

“…247 Among the 5-atom molecules, HCOOH was successfully subjected to polyad modeling by Demaison. 91 Methane (CH 4 ) 248,249 (see also next section) and substituted methanes, [250][251][252][253][254] as well as silane (SiH 4 ) 255 and silane-like molecules, 256,257 have had their global polyad structures highlighted by various authors, including Boudon, Giorgianni, Quack, and Sibert. The same applies to 6-atom species such as ethylene 134,258 and ethylene-like molecules, [259][260][261] by Boudon, Herman, McNaughton, Stoppa and others.…”