English

A Global Algebraic Treatment for XY2 Molecules : Application to D2S

Chemical Physics 2008-12-08 v1

Abstract

We suggest to use for XY2XY_2 molecules some results previously established in a series of articles for vibrational modes and electronic states with an EE symmetry type. We first summarize the formalism for the standard u(2)su(2)so(2)u(2)\supset su(2)\supset so(2) chain which, for its most part, can be kept for the study of both stretching and bending modes of XY2XY_2 molecules. Next the also standard chain u(3)u(2)su(2)so(2)u(3)\supset u(2) \supset su(2) \supset so(2) which is necessary, within the considered approach, is introduced for the stretching modes. All operators acting within the irreducible representation (\textit{irrep}) [N00][N0˙][N00]\equiv [N\dot{0}] of u(3)u(3) are built and their matrix elements computed within the standard basis. All stretch-bend interaction operators taking into account the polyad structure associated with a resonance ω1ω32ω2\omega_1\approx \omega_3 \approx 2 \omega_2 are obtained. As an illustration, an application to the D2SD_2S molecular system is considered, especially the symmetrization in C2vC_{2v}. It is shown that our unitary formalism allows to reproduce in an extremely satisfactory way all the experimental data up to the dissociation limit.

Keywords

Cite

@article{arxiv.0812.1211,
  title  = {A Global Algebraic Treatment for XY2 Molecules : Application to D2S},
  author = {O. V. Gromova and F. Michelot and C. Leroy and O. N. Ulenikov and Y. Pashayan-Leroy and E. S. Bekhtereva},
  journal= {arXiv preprint arXiv:0812.1211},
  year   = {2008}
}

Comments

22 pages, 3 tables