Determination theorique du spectre de vibration moleculaire du formiate de methyle a partir de la methode PCILO

E.B. Marmar , Claude Pouchan (1) , Alain Dargelos (1) , M. Chaillet

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The complete quadratic force fields and geometry have been calculated from PCILO wavefunctions for the HCOOCH3 molecule. One empirical factor had to be applied to obtain good agreement. The complete set of force constants as well as the vibrational frequencies of HCOOCH3, DCOOCH3, HCOOCD3 and DCOOCD3 are well reproduced. The force field obtained seems reliable enough to allow a critical judgement of the experimental results to be made. © 1979.

Domaines: Chimie théorique et/ou physique

E.B. Marmar, Claude Pouchan, Alain Dargelos, M. Chaillet. Determination theorique du spectre de vibration moleculaire du formiate de methyle a partir de la methode PCILO. Journal of Molecular Structure, 1979, 57 (C), pp.189-200. ⟨10.1016/0022-2860(79)80245-8⟩. ⟨hal-01598814⟩