Angular correlations in chemical reactions. Statistical theory for four-vector correlations

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

“…The difference between the calculated results and the experimental ones is due to the following reasons: ͑1͒ The effect of ''quasi-diatomic'' approximation for CD 4 . This treatment reduces the steric requirements of the reaction.…”

“…However, given the very low probability of such planar collisions for an initially random orientation of reactant molecules, we conclude that the given potential energy surface reorients or polarizes the plane containing the three atoms into the k-kЈ plane during the reaction process. 4 The PDDCS(2 / )(d 00 /dw t ) is simply the differential cross section for the D 37 Cl(vЈϭ0,jЈϭ1) product state, which is shown in Fig. 3͑B͒.…”

“…Since the pioneering work of Fano and Macek 1 and of Herschbach and co-workers, [2][3][4][5][6][7] it has been recognized that a detailed, three-dimensional picture of the dynamics of reactive collisions emerges with the determination of the correlated angular distribution describing the mutual orientations of the reagent and product linear and angular momentum. Experimental and theoretical interest in vector correlations in the reaction processes…”

Quantum stereodynamics of the Li+HF(v,j) reactive collision for different initial states of the reagent

“…This means that it is necessary to create and register the relative orientation of the different vector properties involved in a reactive collision, and their mutual correlations, to get a deeper insight about the reaction dynamics. [23][24][25][26] In this regard, several experimental studies have been done in M ϩHX systems to determine the influence of the alignment of the reagent molecule on the reaction, [27][28][29][30] which provides valuable information about the potential energy surface on the entrance valley, as well as on the final rotational polarization of the product molecule. 31,32 The reactions of M ϩHX systems are envisaged as harpoon-type processes, and the ground electronic state of these systems is a result of a curve crossing between an ionic (M ϩ ϩHX Ϫ ) and a covalent (M ϩHX) diabatic states.…”

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.…”