<abstract xmlns="http://www.w3.org/1999/xhtml">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 <italic>ab initio</italic> calculations of free FCN and FNC and the molecules adsorbed on the model Si9H12 cluster, the orbital charge transfers to and from the molecules were calculated, the vibronic coupling constants were estimated, and the curvature <italic>K</italic> of the adiabatic potentials for the bending coordinate of adsorbed molecules was evaluated. Calculations show that for both <italic>side-on</italic> adsorbed species, as well as for <italic>end-on</italic> adsorbed FNC molecule <italic>K</italic>&lt;0 that leads to their bending. For the <italic>end-on</italic> adsorbed FCN <italic>K</italic>>0, and this molecule remains linear</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 Si9H12 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 side-on 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

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

Institute of Chemistry, Academy of Sciences of Moldova, Academiei str. 3, MD 2028 Chisinau, Republic of Moldova

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

{"article-title":"Bending Of Adsorbed FCN And FNC Molecules Induced By The Renner-Teller Effect"}

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 Si9H12 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 side-on adsorbed species, as well as for end-on adsorbed FNC molecule K0, and this molecule remains linear

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...

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

Publié en ligne: 05 oct. 2015

Pages: 15 - 23

Reçu: 11 déc. 2011

Accepté: 17 janv. 2012

DOI: https://doi.org/10.1515/awutp-2015-0003

Mots clés
Renner-Teller Effect, adsorption, FCN, FNC

© Natalia Gorinchoy

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Publié en ligne: 05 oct. 2015

Pages: 15 - 23

Reçu: 11 déc. 2011

Accepté: 17 janv. 2012

DOI: https://doi.org/10.1515/awutp-2015-0003

Mots clésRenner-Teller Effect, adsorption, FCN, FNC

© Natalia Gorinchoy

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Mots clés
Renner-Teller Effect, adsorption, FCN, FNC