Literature DB >> 19890530

The stereodynamics of the two reactions: H + LiH+ (v = 0, j = 0) --> H2 + Li+ and H+ + LiH (v = 0, j = 0) --> H2(+) + Li.

Xiaohu Li1, Meishan Wang, Ilaria Pino, Chuanlu Yang, Lingzhi Ma.   

Abstract

Quasi-classical trajectory (QCT) calculations have been carried out to study the stereodynamics of the reactions H + LiH(+) (v = 0, j = 0) --> H(2) + Li(+) and H(+) + LiH (v = 0, j = 0) --> H(2)(+) + Li which proceed on the two lowest-lying electronic states of the LiH(2)(+) system, using the ab initio potential energy surfaces (PESs) of Martinazzo et al. [J. Chem. Phys., 2003, 119, 11241]. Differential cross sections (DCSs) and alignments of the product rotational angular momentum for the two reactions are reported. Though the two PESs employed in the current calculations have significant differences, the tendencies of the product rotational alignment are same on the whole, and some common features emerge. This interesting phenomenon probably indicates that, for this system, the characters of the PESs have a weak influence on the alignments of the products. The conclusion is confirmed by a further discussion of rotational alignment parameter <P(2) (j' x k)> which also indicates that the two PESs are repulsive, i.e., the exoergic processes of the reactions taking place on the exit valleys of the PESs.

Entities:  

Year:  2009        PMID: 19890530     DOI: 10.1039/b913713k

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  4 in total

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

Authors:  Dan Zhao; TianShu Chu; Ce Hao
Journal:  J Mol Model       Date:  2012-01-18       Impact factor: 1.810

2.  Theoretical study of isotope effects on the stereodynamics of H⁺+HD and its isotopic variant D⁺+HD.

Authors:  Junsheng Chen; Luoqiu Wang
Journal:  J Mol Model       Date:  2011-02-02       Impact factor: 1.810

3.  Effect of collision energy on the reaction mechanism of C((3)P) + OH(X(2) Π) → CO(X(1) Σ(+)) + H((2)S).

Authors:  Yanru Huang
Journal:  J Mol Model       Date:  2015-04-02       Impact factor: 1.810

4.  Stereodynamic study of the reaction H(²S) + ClO(²Π) → HO(²Π) + Cl(²P) via quasi-classical trajectory calculations.

Authors:  Yanru Huang
Journal:  J Mol Model       Date:  2014-02-22       Impact factor: 1.810

  4 in total

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