Theoretical studies of product polarization and state distributions of the H+HCl reaction

Chen, Maodu; Han, Keli; Lou, Nan-Quan

doi:10.1016/s0301-0104(02)00768-1

Cited by 73 publications

(33 citation statements)

References 45 publications

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“…The results are in excellent agreement with the calculations on BKMP2 PES. The saddle point properties are similar for both BKMP2 and LSTH PESs, although the BKMP2 PES is more accurate than the LSTH PES, especially in the van der Waals region [45][46][47][48][49][50][51][52][53]. The similarity of the calculations on two PESs probably implies that the product rotational polarization is mainly controlled by the saddle point properties on PES.…”

Section: In Contrast To the Results Arising From The H+hh(d T)→hh +Hmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: In Contrast To the Results Arising From The H+hh(d T)→hh +Hmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Zhao

2012

Open Physics

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“…The dihedral angle distribution function ( ) r P φ describing k-k′-j′ correlation can be expanded in Fourier series as The detailed theory can be found in others' work [31][32][33][34][35][36][37][38][39][40], and the differential cross-section(DCS) is given by…”

Section: Theory Of Stereodynamicsmentioning

confidence: 99%

Quasi-Classical Trajectory Study of the Effects of Reactant Ro-Vibrational Excitation on the H+LiH+→Li++H2 Reaction

Yang¹

2013

CICC

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Theoretical studies of the dynamics of the H+LiH + →Li + +H2 reaction have been performed using quasiclassical trajectory (QCT) method via a three-dimensional potential energy surface (PES) structured by Martinazzo et al. [J. Chem. Phys.,119 (2003), 11241]. The differential cross section (DCS) and reaction probability branching ratio between dissociation channel and the title channel are strongly affected by the vibrational excitation and translational energy. There is a Vander Waals well about 0.286eV in the product valley of the PES, which is too shallow to form a long-lived complex in the transition state, and the lifetime of the LiH2 + complex becomes shorter with collision energy increasing. The calculation of stereodynamics indicates that rotational angular momentum (j′) polarization of the product molecule is sensitive to both rotational and vibrational excitations at the collision energy 0.03eV. With the increasing vibrational energy of reactant, the j′ polarization increases and the molecular rotation of the products prefers an in-plane reaction mechanism rather than the out-of-plane mechanism. However, the opposite conclusion has been drawn for rotation excitation.

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“…It is suitable for the use of quasiclassical calculation to investigate the microdynamical characteristics of this reaction. The QCT method for the polarizations has been widely used in the homothetic reactions [30]. By using LEPS type PES of the collinear N−H−H, we calculate the minimal energy paths for this reaction and the product rovibrational distributions.…”

mentioning

confidence: 99%

Product polarization distribution: Stereodynamics of the reaction of atom H and radical NH

2008

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The product angular momentum polarization of the reaction of H+NH is calculated via the quasiclassical trajectory method (QCT) based on the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) at a collision energy of 5.1 kcal/mol. The calculated results of the vector correlations are denoted by using the angular distribution functions. The polarization-dependent differential cross sections (PDDCSs) demonstrate that the rotational angular momentum of the product H 2 is aligned and oriented along the direction perpendicular to the scattering plane. Vector correlation shows that the angular momentum of the product H 2 is aligned in the plane perpendicular to the velocity vector. It suggests that the reaction proceeds preferentially when the reactant velocity vector lies in a plane containing all three atoms. The orientation and alignment of the product angular momentum affects the scattering direction of the product molecules. The polarization-dependent differential cross sections (PDDCSs) reveal that scattering is predominantly in the backward hemisphere.because of its impact on the processes that occur in the combustion of nitrogenous compounds [1]. The reaction of NH X 3 − + H( 2 S) has been studied in rich premixed H 2 /O 2 /A r flames doped with CH 3 CH in the temperature range 1790 K T 2200 K [2]. The NH(X) concentration has been followed by laser-induced fluorescence (LIF). The rate of removal of NH(X)has been found to depend linearly on H atom concentration for a range of stoichiometries. ab initio study [3] of this reaction indicates that the reaction has a collinear transition state, and the barrier height is 1.69 kJ/mol. A recent study on the microdynamics of this reaction [4] illuminates that the reaction occurs via a direct channel and the product H 2 is mainly scattered backward. The product H 2 is in a cold excitation of its rotational state, but has a hot vibrational excitation. Kinetics of the reaction H+NH ↔ N+H 2 have been studied using a direct ab initio dynamics method [5]. Thermal rate constants for this reaction were calculated using the microcanonical variational transition state theory. The calculated rate constants for both forward and reverse reactions are in good agreement with available experimental data. Pascual and co-workers [6] investigated the reaction on a global 4 A PES obtained from ab initio electronic structure calculations with the classical trajectories. Adam and Hack [7] presented a direct measurement of the rate coefficient of the reaction NH X 3 + H( 2 S) at room temperature, calculated a PES for the 4 A state, and performed classical trajectory calculations for this reaction. On the other hand, the decomposition reaction NH 2 (X) → NH(X) + H( 2 S) and the reverse reaction N( 4 S) + H 2 X 1 + g → NH(X) + H( 2 S) have been examined [8−12]. However, the vector correlation of this reaction has not been reported. To fully understand the

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Theoretical studies of product polarization and state distributions of the H+HCl reaction

Cited by 73 publications

References 45 publications

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

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

Quasi-Classical Trajectory Study of the Effects of Reactant Ro-Vibrational Excitation on the H+LiH<sup>+</sup>→Li<sup>+</sup>+H<sub>2</sub> Reaction

Product polarization distribution: Stereodynamics of the reaction of atom H and radical NH

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