Symmetry properties of angular correlations for molecular collision complexes

McClelland, Grant B.; Herschbach, D. R.

doi:10.1021/j100474a018

Cited by 86 publications

(44 citation statements)

References 7 publications

(12 reference statements)

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“…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…”

Section: Introductionmentioning

confidence: 99%

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

Zhang

Chen

Wang

et al. 2000

The Journal of Chemical Physics

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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.

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Section: Introductionmentioning

confidence: 99%

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

Zhang

Chen

Wang

et al. 2000

The Journal of Chemical Physics

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“…[12][13][14][15]. The classical Hamiltonians are numerically integrated in three dimensions, the accuracy of which is verified by checking the conservation of total energy and total angular momentum for every trajectory.…”

Section: Quasi-classical Trajectory Calculationsmentioning

confidence: 99%

Isotopic effects on the stereodynamics for the reactions

et al. 2011

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“…Since the pioneering works of Fano, Macek, Herschbach et al [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16], it has been rec-of theoretical studies on chemical stereodynamics is still lacking. Here, we review calculation methods, including quasi-classical, quantum and mixed quantum-classical, for studying product rotational alignment and orientation and their applications in triatomic and pseudo-triatomic systems.…”

Section: Introductionmentioning

confidence: 99%

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

Zhao

2012

Open Physics

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Abstract:In this review, some benchmark works by Han and coworkers on the stereodynamics of typical chemical reactions, triatomic reactions H + D 2 , Cl + H 2 and O + H 2 and polyatomic reaction Cl+CH 4 /CD 4 , are presented by using the quasi-classical, quantum and mixed quantum-classical methods. The product alignment and orientation in these A+BC model reactions are discussed in detail. We have also compared our theoretical results with experimental measurements and demonstrated that our theoretical results are in good agreement with the experimental results. Quasi-classical trajectory (QCT) method ignores some quantum effects like the tunneling effect and zero-point energy. The quantum method will be very time-consuming. Moreover, the mixed quantum-classical method can take into account some quantum effects and hence is expected to be applicable to large systems and widely used in chemical stereodynamics studies.

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Symmetry properties of angular correlations for molecular collision complexes

Abstract: (1976).(53) D. Allara, private communication, measured the infrared spectrum with p polarized light at low angles of a film of 10 layers of cadmium arachidate on silver, made in our laboratory. (54) K.

Cited by 86 publications

References 7 publications

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

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

Isotopic effects on the stereodynamics for the reactions

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

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