A new multi-state vibration-torsion-rotation fitting program for molecules with a C3v top and Cs frame: Application to the ν10 band of acetaldehyde
Ilyushin, V.
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https://hdl.handle.net/2142/100534
Description
Title
A new multi-state vibration-torsion-rotation fitting program for molecules with a C3v top and Cs frame: Application to the ν10 band of acetaldehyde
Author(s)
Ilyushin, V.
Contributor(s)
Margulès, L.
Dorovskaya, Olga
Alekseev, E. A.
Hougen, Jon T.
Kleiner, Isabelle
Mellau, Georg Ch.
Sydow, Christian
Maul, Christof
Bauerecker, Sigurd
Pirali, Olivier
Goubet, Manuel
Motiyenko, R. A.
Issue Date
2018-06-19
Keyword(s)
Large amplitude motions, internal rotation
Abstract
A new program is described for fitting several isolated small-amplitude fundamentals embedded in a pure torsional bath in molecules like acetaldehyde, in which the frame has Cs symmetry and the methyl top has C3v symmetry. The program is based on the Longuet-Higgins group theoretical ideas and uses the Rho-axis method. In the talk the basic ideas, the structure of the program as well as the strategy for checking the program will be discussed. Also we present the first results a of application of the new program to the spectrum of the ν10 vibrational state of acetaldehyde, CH3CHO, near 509 cm−1 . The analysis of the 509 cm−1band is accompanied by the analysis of microwave spectrum of the ν10 vibrational state and vt = 3,4 torsional states of acetaldehyde.
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