Analytical potential energy surface for O + C2H2 system

作者：Garashchuk Sophya^*; Rassolov Vitaly A; Braams Bastiaan J

来源：Chemical Physics Letters, 2013, 588: 22-26.

DOI：10.1016/j.cplett.2013.09.060

Full-dimensional analytical potential energy surfaces (PESs) for the O(P-1) + C2H2 and O(P-3) + C2H2 reactions are presented. The PESs are constructed by fitting thousands of ab initio data points using permutationally invariant polynomials [5]. Electronic structure data are obtained within the restricted coupled cluster theory with single and double excitations with perturbative triple corrections and correlation consistent basis set of triple-zeta with diffuse functions. Motivated by experiments, formation of DOCC and cyclic DCCO at collision energies of 2.5-4 eV is examined using quasi-classical trajectory dynamics on the triplet surface.

• 出版日期2013-11-19