Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state

H. Yang, K. L. Han, George C Schatz, S. H. Lee, K. Liu, S. C. Smith, M. Hankel

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.

Original languageEnglish
Pages (from-to)11587-11595
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number48
DOIs
Publication statusPublished - 2009

Fingerprint

Potential energy surfaces
Electronic states
cross sections
electronics
products
energy
potential energy
excitation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state. / Yang, H.; Han, K. L.; Schatz, George C; Lee, S. H.; Liu, K.; Smith, S. C.; Hankel, M.

In: Physical Chemistry Chemical Physics, Vol. 11, No. 48, 2009, p. 11587-11595.

Research output: Contribution to journalArticle

Yang, H. ; Han, K. L. ; Schatz, George C ; Lee, S. H. ; Liu, K. ; Smith, S. C. ; Hankel, M. / Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state. In: Physical Chemistry Chemical Physics. 2009 ; Vol. 11, No. 48. pp. 11587-11595.
@article{5d0d5d8effd44c3ebd265e33dc3975c5,
title = "Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state",
abstract = "We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.",
author = "H. Yang and Han, {K. L.} and Schatz, {George C} and Lee, {S. H.} and K. Liu and Smith, {S. C.} and M. Hankel",
year = "2009",
doi = "10.1039/b917972k",
language = "English",
volume = "11",
pages = "11587--11595",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "48",

}

TY - JOUR

T1 - Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state

AU - Yang, H.

AU - Han, K. L.

AU - Schatz, George C

AU - Lee, S. H.

AU - Liu, K.

AU - Smith, S. C.

AU - Hankel, M.

PY - 2009

Y1 - 2009

N2 - We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.

AB - We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.

UR - http://www.scopus.com/inward/record.url?scp=71749083577&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=71749083577&partnerID=8YFLogxK

U2 - 10.1039/b917972k

DO - 10.1039/b917972k

M3 - Article

VL - 11

SP - 11587

EP - 11595

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 48

ER -