Time-dependent quantum wave packet study of the C+CH reaction

Abstract

The quantum dynamics of the CϩCH reaction has been studied by means of time-dependent quantum wave packet calculation on 1AЈ potential energy surface. Initial state-specific total reaction probabilities and integral cross section are calculated, and the rate constants obtained are in reasonably good agreement with experimental measurement. Although a deep well is present in the potential surface, no long-lived resonances are found from the dynamics calculation and the reaction proceeds by a direct mechanism, similar to that of O( 1 D)ϩH 2 reaction. Stereodynamics study of the reaction is carried out by transforming the scattering result to stereodynamics ͑SD͒ representation at zero total angular momentum. The SD result shows that the CϩCH reaction proceeds from almost all attack angles with a preference for attacking at the C side of CH ͑molecule or radical͒ by the carbon atom.

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

“…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].…”

“…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]. Those studies showed that the results of the quantum calculation corroborate the QCT results of Rayez and coworkers [8].…”

Significant nonadiabatic effects in the C + CH reaction dynamics

“…While there is, to the best of our knowledge, no experimental work concerning the kinetics of the C + CH reaction, there are some theoretical calculations on the title reaction. [5][6][7][8][9] Tang et al have carried out quantum calculations on the adiabatic 1A and 2A electronic states, respectively, employing the time-dependent wave packet (TDWP) method, 5,6 and have evaluated the corresponding cross sections and rate constants by the J-shifting approximation. Boggio-Pasqua et al 7 have performed a quasi-classical trajectory (QCT) study of the title reaction on the three lowest adiabatic potential energy surfaces (PESs) constructed by themselves, yielding the corresponding cross sections and rate constants.…”

THEORETICAL STUDY OF STEREO-DYNAMICS FOR THE REACTION C(3P) + CH(2II) → C2 + H ON THE THREE LOWEST POTENTIAL ENERGY SURFACES

“…20,[26][27][28] The time-dependent quantum wave packet method has been used to study the reaction C + CH by Tang et al 20 Han et al 1,[7][8][9][11][12][13][14][15][16][17][18][19] have developed the QCT method to investigate the product rotational polarization of bimolecular reactions. In the present work, the QCT method has been utilized to investigate the reaction C + CH and explore the stereo-dynamics feature of the reaction on the three lowest potential energy surfaces (PESs) reported by Boggio-pasqua et al 26,29 The four PDDCSs and the three angular distributions of P (θ r ), P (φ r ), P (θ r , φ r ) at a fixed collision energy 0.1 eV have been calculated.…”