Crespo-Otero, RachelSuardíaz Delrío, ReynierMontero, Luis AlbertoGarcía de la Vega, José2024-01-102024-01-102007Rachel 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/10.1063/1.27528050021-960610.1063/1.2752805https://hdl.handle.net/20.500.14352/92256The 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 valuesengAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/journal article1089-7690https://doi.org/10.1063/1.2752805open access546Ab-initio methodsBand gapJahn-Teller distortionCorrelation-consistent basis setsPotential energy surfacesEnergy systemHamiltonian mechanicsHarmonic oscillatorChemical elementsZero point energyQuímica23 Química22 Física