Global analytical representations of the three lowest potential energy surfaces of C2H, and rate constant calculations for the C(3P)+CH(2Π) reaction

Theoretical study of the dynamics of the reaction C(3P)+CH(X2Π)

“…The three-dimensional time-dependent wave-packet method [11,12] was applied to study the dynamics of the reaction C þ CH on 1 2 A 0 PES [9] and 2 2 A 0 PES [10]. Those studies showed that the results of the quantum calculation corroborate the QCT results of Rayez and coworkers [8]. This implies that the QCT method can describe the C þ CH reaction accurately.…”

“…In the DMBE method, the analytical representation of the molecular potential energy for an N-atom system is written as a sum of terms [8] …”

“…However, experimental work concerning the kinetics of the title reaction is very rare, with only three estimated values of the rate constant reported in the literature and databases [3][4][5]. Some theoretical calculations [6][7][8][9][10] have been carried out on the title reaction. The three-dimensional time-dependent wave-packet method [11,12] was applied to study the dynamics of the reaction C þ CH on 1 2 A 0 PES [9] and 2 2 A 0 PES [10].…”

“…C 2 þ H. They constructed an analytical representation of the three lowest PESs, which belong to 2 A 0 and 2 A 00 symmetry species, and are denoted 1 2 A 0 , 2 2 A 0 and 1 2 A 00 in their paper. These three surfaces correspond to the states X 2 AE þ and A 2 Å of C 2 H [8]. The quantum calculation is difficult and time-consuming, especially for complex polyatomic molecules.…”

“…Using our QCT method, the vector properties can be obtained with the exception of the classical information, which was reported in Ref. [8]. The goal of this work is to study the theoretical dynamics of the title reaction on the 1 2 A 00 DMBE PES of C 2 H. The 1 2 A 00 PES corresponds to the A 2 Å state of C 2 H.…”