Direct dynamics simulations of O(3P) + HCl at hyperthermal collision energies

Jon P. Camden, George C Schatz

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The dynamics of the O(3P) + HCl reaction at hyperthermal collision energies were investigated using the quasiclassical trajectory method. Stationary points on the OClH 3A″ and 3A′ potential energy surfaces (PESs) were also examined. The lowest transition state leading to OCl + H on the 3A″ surface is 2.26 eV above the reagents at the CCSD(T)/cc-pVTZ level of theory. This saddle point is bent and product-like. Direct dynamics calculations at the MP2/cc-pVTZ level of theory were used to investigate the excitation functions for OH + Cl, OCl + H, and O + H + Cl formation. OCl is formed mainly from small-impact-parameter collisions, and the OCl + H excitation function peaks around 5 eV, where it is similar in magnitude to the OH + Cl excitation function. The shape of the OCl + H excitation function is discussed, and features are identified that should be general to hyperthermal collision dynamics.

Original languageEnglish
Pages (from-to)13681-13685
Number of pages5
JournalJournal of Physical Chemistry A
Volume110
Issue number51
DOIs
Publication statusPublished - Dec 28 2006

Fingerprint

collisions
Computer simulation
excitation
simulation
collision parameters
Potential energy surfaces
energy
saddle points
reagents
potential energy
Trajectories
trajectories
products

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Direct dynamics simulations of O(3P) + HCl at hyperthermal collision energies. / Camden, Jon P.; Schatz, George C.

In: Journal of Physical Chemistry A, Vol. 110, No. 51, 28.12.2006, p. 13681-13685.

Research output: Contribution to journalArticle

@article{68ebc03917ef429eb7f5e27f8d5bd8e8,
title = "Direct dynamics simulations of O(3P) + HCl at hyperthermal collision energies",
abstract = "The dynamics of the O(3P) + HCl reaction at hyperthermal collision energies were investigated using the quasiclassical trajectory method. Stationary points on the OClH 3A″ and 3A′ potential energy surfaces (PESs) were also examined. The lowest transition state leading to OCl + H on the 3A″ surface is 2.26 eV above the reagents at the CCSD(T)/cc-pVTZ level of theory. This saddle point is bent and product-like. Direct dynamics calculations at the MP2/cc-pVTZ level of theory were used to investigate the excitation functions for OH + Cl, OCl + H, and O + H + Cl formation. OCl is formed mainly from small-impact-parameter collisions, and the OCl + H excitation function peaks around 5 eV, where it is similar in magnitude to the OH + Cl excitation function. The shape of the OCl + H excitation function is discussed, and features are identified that should be general to hyperthermal collision dynamics.",
author = "Camden, {Jon P.} and Schatz, {George C}",
year = "2006",
month = "12",
day = "28",
doi = "10.1021/jp0664162",
language = "English",
volume = "110",
pages = "13681--13685",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "51",

}

TY - JOUR

T1 - Direct dynamics simulations of O(3P) + HCl at hyperthermal collision energies

AU - Camden, Jon P.

AU - Schatz, George C

PY - 2006/12/28

Y1 - 2006/12/28

N2 - The dynamics of the O(3P) + HCl reaction at hyperthermal collision energies were investigated using the quasiclassical trajectory method. Stationary points on the OClH 3A″ and 3A′ potential energy surfaces (PESs) were also examined. The lowest transition state leading to OCl + H on the 3A″ surface is 2.26 eV above the reagents at the CCSD(T)/cc-pVTZ level of theory. This saddle point is bent and product-like. Direct dynamics calculations at the MP2/cc-pVTZ level of theory were used to investigate the excitation functions for OH + Cl, OCl + H, and O + H + Cl formation. OCl is formed mainly from small-impact-parameter collisions, and the OCl + H excitation function peaks around 5 eV, where it is similar in magnitude to the OH + Cl excitation function. The shape of the OCl + H excitation function is discussed, and features are identified that should be general to hyperthermal collision dynamics.

AB - The dynamics of the O(3P) + HCl reaction at hyperthermal collision energies were investigated using the quasiclassical trajectory method. Stationary points on the OClH 3A″ and 3A′ potential energy surfaces (PESs) were also examined. The lowest transition state leading to OCl + H on the 3A″ surface is 2.26 eV above the reagents at the CCSD(T)/cc-pVTZ level of theory. This saddle point is bent and product-like. Direct dynamics calculations at the MP2/cc-pVTZ level of theory were used to investigate the excitation functions for OH + Cl, OCl + H, and O + H + Cl formation. OCl is formed mainly from small-impact-parameter collisions, and the OCl + H excitation function peaks around 5 eV, where it is similar in magnitude to the OH + Cl excitation function. The shape of the OCl + H excitation function is discussed, and features are identified that should be general to hyperthermal collision dynamics.

UR - http://www.scopus.com/inward/record.url?scp=33846362530&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33846362530&partnerID=8YFLogxK

U2 - 10.1021/jp0664162

DO - 10.1021/jp0664162

M3 - Article

VL - 110

SP - 13681

EP - 13685

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 51

ER -