Bending Of Adsorbed FCN And FNC Molecules Induced By The Renner-Teller Effect

Abstract

It is shown that the bending of FCN and FNC molecules adsorbed on Si (100) -(2 × 1) surface, is due to the Renner-Teller effect induced by the orbital charge transfers by adsorption. From ab initio calculations of free FCN and FNC and the molecules adsorbed on the model Si 9 H 12 cluster, the orbital charge transfers to and from the molecules were calculated, the vibronic coupling constants were estimated, and the curvature K of the adiabatic potentials for the bending coordinate of adsorbed molecules was evaluated. Calculations show that for both sideon adsorbed species, as well as for end-on adsorbed FNC molecule K<0 that leads to their bending. For the end-on adsorbed FCN K>0, and this molecule remains linear

Structural Distortions of Coordinated Ketene Molecule Induced by the Pseudo Jahn-Teller Effect

“…It is based on an approximate evaluation of the Jahn-Teller effect (JTE), pseudo JTE (PJTE), and Renner-Teller effect (RTE) induced by the orbital charge transfers (OCTs) in such systems. This theoretical approach proved to be effective and predictable in rationalization of experimental data regarding the distortion of coordinated molecules [9][10][11]. It was shown that in-plane b 2 -type distortion of ketene molecule, coordinated in the complex (I) is explained as due to the PJTE induced by the back donation to its LUMO 3b 2 (π CO *).…”