RT Journal Article
T1 Potential energy surfaces and Jahn-Teller effect on CH4⋯NO complexes
A1 Crespo-Otero, Rachel
A1 Suardíaz Delrío, Reynier
A1 Montero, Luis Alberto
A1 García de la Vega, José
AB The potential energy surface of the CH4¯NO van der Waals complexes was explored at the RCCSD T/aug-cc-pVTZ level including the full counterpoise correction to the basis set superposition error. The Jahn-Teller distortion of the C3v configurations for the CH bonded and CH3 face complexes was analyzed. From this distortion, two A  and A adiabatic surfaces were considered. The estimated zero point energy of Cs configurations is above the barrier of the C3v ones. Therefore, the CH3 face complexes are dynamic Jahn-Teller systems. The D0  140 cm−1 for A state and 100 cm−1 for A  values obtained are in good agreement with the experimental values
PB American Institute of Physics
SN 0021-9606
YR 2007
FD 2007
LK https://hdl.handle.net/20.500.14352/92256
UL https://hdl.handle.net/20.500.14352/92256
LA eng
NO Rachel Crespo-Otero, Reynier Suardiaz, Luis Alberto Montero, José M. García de la Vega; Potential energy surfaces and Jahn-Teller effect on CH4 NO complexes. J. Chem. Phys. 14 September 2007; 127 (10): 104305. https://doi.org/10.1063/1.2752805
NO Universidad de La Habana (Cuba)
NO Ministerio de Educación y Ciencia (España)
NO Universidad Autónoma de Madrid
NO German Academic Exchange Service
DS Docta Complutense
RD 9 abr 2025