Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio

Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio

Full-dimensional quantum dynamical calculations are carried out to study the mode specificity, bond selectivity, and isotopic branching ratio of the Cl + HOD reaction on an accurate global potential energy surface. Total reaction cross sections have been computed for several low-lying vibrational st...

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Main Authors: Song, Hongwei, Lee, Soo-Ying, Lu, Yunpeng, Guo, Hua
Other Authors: School of Physical and Mathematical Sciences
Format: Article
Language:English
Published: 2016
Subjects:
Vector projection
Isotopes
Online Access:https://hdl.handle.net/10356/81534
http://hdl.handle.net/10220/39601
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-815342023-02-28T19:30:26Z Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio Song, Hongwei Lee, Soo-Ying Lu, Yunpeng Guo, Hua School of Physical and Mathematical Sciences Vector projection Isotopes Full-dimensional quantum dynamical calculations are carried out to study the mode specificity, bond selectivity, and isotopic branching ratio of the Cl + HOD reaction on an accurate global potential energy surface. Total reaction cross sections have been computed for several low-lying vibrational states of HOD. Our results confirm the experimental observed vibrationally promoted bond cleavage, in which the breaking of the OH(OD) bond is strongly enhanced by the OH(OD) excitation. These results are rationalized by the recently proposed sudden vector projection model. In addition, the OH/OD branching ratio as a function of energy is investigated and rationalized by a reorientation effect. MOE (Min. of Education, S’pore) Published version 2016-01-07T01:45:52Z 2019-12-06T14:33:09Z 2016-01-07T01:45:52Z 2019-12-06T14:33:09Z 2015 Journal Article Song, H., Lee, S.-Y., Lu, Y., & Guo, H. (2015). Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio. The Journal of Physical Chemistry A, 119(50), 12224-12230. 1089-5639 https://hdl.handle.net/10356/81534 http://hdl.handle.net/10220/39601 10.1021/acs.jpca.5b06230 en The Journal of Physical Chemistry A © 2015 American Chemical Society. This paper was published inThe Journal of Physical Chemistry A and is made available as an electronic reprint (preprint) with permission of American Chemical Society. The published version is available at: [http://dx.doi.org/10.1021/acs.jpca.5b06230]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. 7 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Vector projection
Isotopes
spellingShingle Vector projection
Isotopes
Song, Hongwei
Lee, Soo-Ying
Lu, Yunpeng
Guo, Hua
Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio
description Full-dimensional quantum dynamical calculations are carried out to study the mode specificity, bond selectivity, and isotopic branching ratio of the Cl + HOD reaction on an accurate global potential energy surface. Total reaction cross sections have been computed for several low-lying vibrational states of HOD. Our results confirm the experimental observed vibrationally promoted bond cleavage, in which the breaking of the OH(OD) bond is strongly enhanced by the OH(OD) excitation. These results are rationalized by the recently proposed sudden vector projection model. In addition, the OH/OD branching ratio as a function of energy is investigated and rationalized by a reorientation effect.
author2 School of Physical and Mathematical Sciences
author_facet School of Physical and Mathematical Sciences
Song, Hongwei
Lee, Soo-Ying
Lu, Yunpeng
Guo, Hua
format Article
author Song, Hongwei
Lee, Soo-Ying
Lu, Yunpeng
Guo, Hua
author_sort Song, Hongwei
title Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio
title_short Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio
title_full Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio
title_fullStr Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio
title_full_unstemmed Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio
title_sort full-dimensional quantum dynamical studies of the cl + hod → hcl/dcl + od/oh reaction: bond selectivity and isotopic branching ratio
publishDate 2016
url https://hdl.handle.net/10356/81534
http://hdl.handle.net/10220/39601
_version_ 1759858150645694464

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