0000000000246274
AUTHOR
A. El Hilali
showing 5 related works from this author
Development of the Hamiltonian and transition moment operators of symmetric top molecules using the O(3)⊃C∞v⊃C3v group chain
2005
Abstract We present a development of the Hamiltonian, dipole moment, and polarizability operators for XY3Z molecules. These rovibrational operators are written with the aid of a tensorial formalism derived from the one already used in Dijon and adapted to the XY3Z symmetric tops in a recent paper [A. El Hilali, V. Boudon, M. Loete, J. Mol. Spectrosc. 234 (2005) 166–174]. We use the O (3) ⊃ C∞v ⊃ C3v group chain. Expressions for the matrix elements are derived for these operators.
C3v Top Data System (C3vTDS) software for spectrum simulation of XY3Z symmetric-top molecules using the group chain
2010
Abstract The C3v Top Data System (C3vTDS) program suite has been developed with the aim of studying any rovibrational band or polyad of XY3Z (C3v) symmetric-tops molecules in a singlet electronic state. It is developed in the same way as similar programs for various molecular symmetries (Td, Oh, C4v, C2v and D2h). We work in the O ( 3 ) ⊃ C ∞ v ⊃ C 3 v group chain and this choice has consequences on the method used to specify the input parameters for Hamiltonian and transition moment calculations. One example concerning the ν 2 band of the CH 3 12 D symmetric-top molecule is presented. This package consists in a series of FORTRAN programs called by scripts. The whole package is freely acces…
Spectroscopy of XY3Z (C3v) molecules: A tensorial formalism adapted to the O(3)⊃C∞v⊃C3v group chain
2005
Abstract A tensorial formalism adapted to the case of XY3Z symmetric tops has been developed. We use the O (3) ⊃ C∞v ⊃ C3v group chain. All the coupling coefficients and formulas for the computation of the matrix elements are given for this chain. Such relations are also deduced in C3v group itself.
Tensorial Development of the Rovibronic Hamiltonian and Dipole Moment Operators for XY3Z Molecules with a Degenerate Electronic State. Preliminary Ap…
2009
Abstract We present a development of the Hamiltonian and transition moment operators of XY3Z ( C 3 v ) symmetric tops molecules in a degenerate electronic state with the aid of a tensorial formalism developed in a recent paper [A. El Hilali, V. Boudon, M. Loete, J. Mol. Spectrosc. 239 (2006) 41–50]. Electronic operators are defined from group theory properties. They provide a new approach to build an effective rovibronic Hamiltonian as well as an effective dipole moment operator for rovibronic transition of XY3Z molecules. This model is studied qualitatively thanks to the tensorial algebra properties. Expressions of the matrix elements are derived for these operators. A first simple applica…
Spectroscopy of XY3Z (C3v) radicals with an odd number of electrons: A tensorial formalism adapted to the group chain
2006
Abstract A tensorial formalism adapted to the case of XY 3 Z symmetric tops with half integer angular momenta is proposed as an extension of the formalism for the group chain O (3) ⊃ C ∞ v ⊃ C 3 v developed in a recent paper [A. El Hilali, V. Boudon, M. Loete, J. Mol. Spectrosc. 234 (2005) 113–121]. We use the chain SU ( 2 ) ⊗ C I ⊃ C ∞ v S ⊃ C 3 v S , where G S ( G being C ∞ v or C 3 v ) is the G point group with its spinorial representations. Coupling coefficients and formulas for the computation of matrix elements of the tensor operators are derived for this chain. A deduction of coupling coefficients (Clebsch-Gordan, 6 C , 9 C , …) and similar formulas is proposed for the group C 3 …