Potential energy surfaces and Jahn-Teller effect on CH4...NO complexes.
The potential energy surface of the CH(4)...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 C(3v) configurations for the CH bonded and CH(3) face complexes was analyzed. From this distortion, two A(') and A(") adiabatic surfaces were considered. The estimated zero point energy of C(s) configurations is above the barrier of the C(3v) ones. Therefore, the CH(3) face complexes are dynamic Jahn-Teller systems. The D(0) (140 cm(-1) for A(") state and 100 cm(-1) for A(')) values obtained are in good agreement with the experimental values (103+/-2 cm(-1)) recently reported.
Crespo-Otero
Rachel
R
Laboratorio de Química Computacional y Teórica, Facultad de Química, Universidad de la Habana, 10400 Havana, Cuba.
Suardiaz
Reynier
R
Montero
Luis Alberto
LA
de la Vega
José M García
JM