Tensorial Formalism for Rovibronic Spectroscopy of C3v Molecules Spectroscopy of XY3Z (C3v) Molecules with AN Even or Odd Number of Electrons: a Tensorial Formalism Adapted to the SU(2)otimes CIsupset C∞ vSsupset C3vS Group Chain

Details Tensorial Formalism for Rovibronic Spectroscopy of C3v Molecules Spectroscopy of XY3Z (C3v) Molecules with AN Even or Odd Number of Electrons: a Tensorial Formalism Adapted to the SU(2)otimes CIsupset C∞ vSsupset C3vS Group Chain Tensorial Formalism for Rovibronic Spectroscopy of C3v Molecules Spectroscopy of XY3Z (C3v) Molecules with AN Even or Odd Number of Electrons: a Tensorial Formalism Adapted to the SU(2)otimes CIsupset C∞ vSsupset C3vS Group Chain

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferj13h&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Computer Science

Theory

Scientific paper

In molecular spectroscopy, it is often considered that sophisticated group theoretical and tensorial formalism methods are only really useful for spherical top (i.e. highly symmetrical) molecules, for which they have proven their high efficiency. Consequently, it is usually admitted that symmetric and asymmetric tops (i.e. lower symmetry) species should be treated using more ``conventional'' methods. However, some key elements of the formalism developed in our group for tetrahedral or octahedral molecules can be used with great profit even for less symmetrical systems: the ability of performing systematic developments of all rovibrational interactions in case of complex polyads and the so-called ``vibrational extrapolation'' which makes global analyses much easier. Firstly, we present the development of a tensorial formalism adapted to the study of XY3Z type molecules which possess integer angular momenta (i.e. in a singlet electronic state) by using the O(3)supset C∞ vsupset C3v chain. We present also the C3v TDS(C3v Top Data System) software for spectrum simulation dedicated to the study of symmetric-top molecules belonging to the C3v point group. Secondly, we present the development of a tensorial formalism adapted to the study of XY_3Z type open-shell species which possess half-integer angular momenta by using the SU(2)otimes C_Isupset C∞ vSsupset C3vS group chain
A. El Hilali, V. Boudon and M. Loete, J. Mol. Spectrosc., 234, 176-181 (2005).
A. El Hilali, Ch. Wenger, V. Boudon and M. Loete, J. Quant. Spectrosc. Radiat. Transfert., accepted (2010).
A. El Hilali, V. Boudon and M. Loete, J. Mol. Spectrosc., 239, 41-50 (2006).
A. El Hilali, V. Boudon and M. Loete, J. Mol. Spectrosc., 253, 92-98 (2009).
A. El Hilali, V. Boudon and M. Loete, J. Mol. Spectrosc., 234, 131-121 (2005).

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