AB INITIO ANHARMONIC FORCE FIELS AND EQUILIBRIUM STRUCTURE OF CARBONYL CHLOROFLUORIDE

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Title: AB INITIO ANHARMONIC FORCE FIELS AND EQUILIBRIUM STRUCTURE OF CARBONYL CHLOROFLUORIDE
Creators: Demaison, J.; Perrin, A.; Bürger, H.
Issue Date: 2003
Publisher: Ohio State University
Abstract: In this work, we report the calculation of a new anharmonic force field up to semi-diagonal quartic terms using a basis set of triple zeta quality. The accuracy of the force field is checked by comparing experimental and ab initio spectroscopic constants. To complete the infrared analysis reported $previously^{a}$, the present work involves also the identification of numerous overtone or combination bands of $COF^{35}C1$, and for this task new low resolution Fourier transform spectra were recorded at Wuppertal. Finally, two independent equilibrium structures are determined: a purely ab initio one and a semi-experimental one.
Description: $^{a}$A.Perrin, J.-M.Flaud, H.Burger, G. Pawelke, S.Sander and H. Willner, J. Mol. Spectrosc. 209, 122 (2001)
Author Institution: Laboratoire PhLAM, CNRS, Universit\'{e} de Lille I; Laboratoire de Photophysique Mol\'{e}culaire, CNRS, Universit\'{e} Paris Sud, Campus d'Orsay; Laboratoire de Photophysique Mol\'{e}culaire, FB 9 - Anorganische Chemie - Universit\""{a}t
URI: http://hdl.handle.net/1811/21018
Other Identifiers: 2003-TF-11
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