Product rotational polarization: Stereodynamics of the reaction Cl(2P3/2)+CD4(v=0,j=0)→DCl(v′=0,j′=1)+CD3

Abstract

The angular momentum polarization of the products of the reaction Cl( 2 P 3/2 )ϩCD 4 (vϭ0,jϭ0) →DCl(vЈϭ0,jЈϭ1)ϩCD 3 is calculated via the quasiclassical trajectory method ͑QCT͒ based on extended London-Eyring-Polanyi-Sato ͑LEPS͒ potential energy surface ͑PES͒ at a collision energy of 0.28 eV ͑6.46 kcal/mol͒. In the stationary target frame ͑STF͒, the rotational alignment factor A 0 (2)stf has been calculated. In the meantime, we also present four polarization dependent ''generalized'' differential cross sections ͑PDDCS͒ (2 / )(d 00 /d t ), (2 / )(d 20 /d t ), (2 / )(d 22ϩ/d t ), and (2 / )(d 21Ϫ/d t ) in the center of mass frame. Furthermore, the distribution of dihedral angle P( r ), the distribution of angle between kЈ and JЈ, P( tr ), and the angular distribution of product rotational vectors in the form of polar plots in r and r are calculated as well. The calculated results are in good agreement with the experimental data.

Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories

“…The calculated results are shown in Figure 4. The value of (2π/σ )( σ 20 / ω ) inverts sharply from strongly negative in the back-scattered region to strong positive in the side-scattered region, and tends again toward negative values in the forwardscattered region [48,49]. Comparison of the calculated results with experimental data [28] in Figure 4 shows that the calculated (2π/σ )( σ 20 / ω ) are quite close to the experimental results.…”

“…Furthermore, we also review the stereodynamics studies of different mass combination reactions A+BC→AB+C on different potential surfaces [45][46][47][48][49][50][51][52][53][54][55][56][57][58]. From this comparative review of these studies of the model reactions, we try to draw useful and general conclusions which are helpful and insightful for interested readers in theoretical studies on the steoredynamics of chemical reactions.…”

“…They also investigated in detail the dependence of the product rotational alignment on collision energy at different mass combinations of reagents on attractive and repulsive potential energy surface [45]. From then on, Han and coworkers have reported a series of studies on the stereodynamics of chemical reactions by employing the QCT method [46][47][48][49][50][51][52][53][54][55][56][57][58][59][60][61]. Some typical works will be discussed in detail in Section 3.…”

“…In this review, we will present a number of benchmark works on the stereodynamics of triatomic and pseudotriatomic reactions by using quasi-classical, quantum and mixed quantum-classical methods, including typical Cl+CH 4 /CD 4 [48,49], H + D 2 [51], Cl + H 2 [54] and O + H 2 [126] reactions. Furthermore, we also review the stereodynamics studies of different mass combination reactions A+BC→AB+C on different potential surfaces [45][46][47][48][49][50][51][52][53][54][55][56][57][58].…”

Vector correlations in the F + HO → HF + O reaction and its isotopic variant

“…For elucidating the stereodynamics of a chemical reaction, QCT is proved to be one of the most popular methods. The QCT code capable of exploring vector properties in a chemical reactive system from Han's group, as well as those from other research groups [13][14][15][16], has been widely employed for the study of chemical reactions [17][18][19][20][21][22][23][24][25][26][27][28]. Both the scalar and vector properties, including product rovibrational distribution, translational distribution, angular distribution, PDDCS (polarization dependant differential cross section), product alignment and orientation parameters can be produced from the corresponding QCT calculations.…”