TY - JOUR
T1 - Potential energy surfaces and Jahn-Teller effect on C H4 ... NO complexes
AU - Crespo-Otero, Rachel
AU - Suardiaz, Reynier
AU - Montero, Luis Alberto
AU - García De La Vega, Joś M.
PY - 2007/9/12
Y1 - 2007/9/12
N2 - The potential energy surface of the C H4 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 C H3 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 C H3 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 (103±2 cm-1) recently reported.
AB - The potential energy surface of the C H4 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 C H3 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 C H3 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 (103±2 cm-1) recently reported.
UR - http://www.scopus.com/inward/record.url?scp=34548668681&partnerID=8YFLogxK
U2 - 10.1063/1.2752805
DO - 10.1063/1.2752805
M3 - Article
AN - SCOPUS:34548668681
SN - 0021-9606
VL - 127
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 10
M1 - 104305
ER -