CASSCF and CAS + 1 + 2 studies on the singlet potential energy surface for the reaction CH + NO

Abstract

CAS(12,11)/cc-pVDZ and CAS(12,11)/aug-cc-pVTZ calculations have been employed to investigate the reaction of CH + NO → products on the singlet energy surface and the possible reaction channels have been explored. Three intermediates, such as cis-HCON, trans-HCON and linear HCNO, are formed when methylidyne radical CH(X²Π) collides with nitrogen monoxide NO(²Π). After a series of the rearrangement and fission, the final stable products yield. In order to get more accurate energetics, single-point CAS(10,10) + 1 + 2//CAS(12,11)/cc-pVDZ calculations have been performed for comparison.

Acknowledgement

This work was supported by National Natural Science Foundation of China (No. 20073006).