Potential energy surfaces and Jahn-Teller effect on C H4 ... NO complexes

Rachel Crespo-Otero, Reynier Suardiaz, Luis Alberto Montero*, Joś M. García De La Vega

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number104305
JournalJournal of Chemical Physics
Volume127
Issue number10
DOIs
Publication statusPublished - 12 Sep 2007

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