Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for the C(¹D) + HD reaction

Abstract

ABSTRACT:The time-dependent real wave packet method has been used to study the C( 1 D) ϩ HD reaction. The state-to-state and state-to-all reactive scattering probabilities for a broad range of energies are calculated at zero total angular momentum. The probabilities for J Ͼ 0 are estimated from accurately computed J ϭ 0 probabilities by using the J-shifting approximation. The integral cross sections for a large energy range, and thermal rate constants are calculated.

A comparison of the stereodynamics between C(1D) H2 and C(1D) HD reactions

“…Being a typical atom-diatom insertion reaction, the reaction of C( 1 D) ϩ H 2 and its isotopic variants have received a great deal of attention in a number of experimental and theoretical studies [1][2][3][4][5][6][7][8][9]. Experimentally, Bergeat et al [1] measured the product angular and time-of-flight (TOF) distribution for the C( 1 D) ϩ H 2 reaction using the crossed molecular beam (CMB) experiment.…”

“…They present that the state-to-state reaction probabilities as a function of the collision energy show a dense resonance structure, which is the first time reported for this type of atom ϩ diatom reaction. Subsequently, there are many theoretical studies about the title reaction using this global ab initio PES [2][3][4][5][6][7][8][9]. Balucani et al [4] performed the quantum mechanical (QM) scattering calculations and quasi-classical trajectory (QCT) calculations for calculating the translational energy distributions.…”

“…In addition, they also obtained the total and vibrationally state‐resolved reaction probabilities at total angular momentum J = 0 in the 0–0.5 eV collision energy range. Just recently, Gogtas et al 7 applied the time‐dependent real wave packet method to study the state‐to‐state and state‐to‐all reactive scattering probabilities for a broad range of energies. Lin and Guo 8 have carried out quantum wave packet calculations of integral cross sections and rate constants.…”

Quantum wave packet and quasiclassical trajectory studies of the reaction H(2S) + CH(X2Π; v = 0, j = 1) → C(1D) + H2(X1): Coriolis coupling effects and stereodynamics

“…Furthermore, the differential and integral cross sections (ICSs) have been calculated by both QM and QCT methods for the reactant rotational quantum states j 5 0 and 1 of the C( 1 D) 1 H 2 reaction. [15] Quantum wavepacket method reported the compuated ICSs, reaction rate constants, [16,17] and the inelastic scattering properties, [18] while the QCT approach have been used to study the translational energy distributions. [19] With regard to the potential energy surface (PES), the threedimensional Knowles, Handy, and Carter (KHC) PES has been constructed for the ground triplet state of the CH 2 system, and all the asymptotic regions were accurately described.…”

“…Furthermore, the differential and integral cross sections (ICSs) have been calculated by both QM and QCT methods for the reactant rotational quantum states j = 0 and 1 of the C( 1 D) + H 2 reaction . Quantum wave‐packet method reported the compuated ICSs, reaction rate constants, and the inelastic scattering properties, while the QCT approach have been used to study the translational energy distributions …”