Quasiclassical Study of the C(3P) + NO(X2Π) and O(3P) + CN(X2Σ+) Collisional Processes on an Accurate DMBE Potential Energy Surface

M V Alves; C E M Gonçalves; J P Braga; V C Mota; A J C Varandas; B R L Galvão

doi:10.1021/acs.jpca.9b03860

Quasiclassical Study of the C(³P) + NO(X²Π) and O(³P) + CN(X²Σ⁺) Collisional Processes on an Accurate DMBE Potential Energy Surface

J Phys Chem A. 2019 Aug 22;123(33):7195-7200. doi: 10.1021/acs.jpca.9b03860. Epub 2019 Aug 12.

Authors

M V Alves¹, C E M Gonçalves¹, J P Braga¹, V C Mota², A J C Varandas^{3

4}, B R L Galvão⁵

Affiliations

¹ Departamento de Química , Universidade Federal de Minas Gerais , 31270-901 , Belo Horizonte , Brazil.
² Departamento de Física , Universidade Federal do Espírito Santo , 29075-910 Vitória , Brazil.
³ School of Physics and Physical Engineering , Qufu Normal University , 273165 Qufu , China.
⁴ Coimbra Chemistry Centre and Chemistry Department , University of Coimbra , 3004-535 Coimbra , Portugal.
⁵ Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG , Av. Amazonas 5253 , 30421-169 Belo Horizonte , Minas Gerais , Brazil.

PMID: 31356075
DOI: 10.1021/acs.jpca.9b03860

Abstract

The predicted rate constants for C + NO and O + CN collisions in three potential energy surfaces (PESs) for the ²A' state of the CNO molecule are compared using quasiclassical trajectories. Different temperature dependencies are obtained for the C + NO reaction, which are explained in terms of the long-range properties of the PESs. Recommended values and mechanistic details are also reported. For O + CN collisions, a better agreement between the theoretical results is found, except for temperatures below 100 K.