A quasi-classical trajectory study of collisions of fast H atoms with CO using an accurate ab initio potential surface

Lynn C. Geiger; George C. Schatz; Lawrence B. Harding

doi:10.1016/0009-2614(85)85133-2

A quasi-classical trajectory study of collisions of fast H atoms with CO using an accurate ab initio potential surface

Lynn C. Geiger^*, George C. Schatz, Lawrence B. Harding

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Abstract

The quasi-classical trajectory method is used in conjunction with a globally determined ab initio surface to study translational to vibrational excitation in collisions of hot H atoms with CO. Good agreement with experiment is obtained. Sensitivity of the results to features of the surface is analyzed.

Original language	English (US)
Pages (from-to)	520-525
Number of pages	6
Journal	Chemical Physics Letters
Volume	114
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(85)85133-2
State	Published - Mar 15 1985

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/0009-2614(85)85133-2

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@article{74d1bdd0ddcd42b78a0b6f5c81068a57,

title = "A quasi-classical trajectory study of collisions of fast H atoms with CO using an accurate ab initio potential surface",

abstract = "The quasi-classical trajectory method is used in conjunction with a globally determined ab initio surface to study translational to vibrational excitation in collisions of hot H atoms with CO. Good agreement with experiment is obtained. Sensitivity of the results to features of the surface is analyzed.",

author = "Geiger, {Lynn C.} and Schatz, {George C.} and Harding, {Lawrence B.}",

note = "Funding Information: This research was supported by NSF Grant CHE-8115109.",

year = "1985",

month = mar,

day = "15",

doi = "10.1016/0009-2614(85)85133-2",

language = "English (US)",

volume = "114",

pages = "520--525",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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number = "5-6",

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TY - JOUR

T1 - A quasi-classical trajectory study of collisions of fast H atoms with CO using an accurate ab initio potential surface

AU - Geiger, Lynn C.

AU - Schatz, George C.

AU - Harding, Lawrence B.

N1 - Funding Information: This research was supported by NSF Grant CHE-8115109.

PY - 1985/3/15

Y1 - 1985/3/15

N2 - The quasi-classical trajectory method is used in conjunction with a globally determined ab initio surface to study translational to vibrational excitation in collisions of hot H atoms with CO. Good agreement with experiment is obtained. Sensitivity of the results to features of the surface is analyzed.

AB - The quasi-classical trajectory method is used in conjunction with a globally determined ab initio surface to study translational to vibrational excitation in collisions of hot H atoms with CO. Good agreement with experiment is obtained. Sensitivity of the results to features of the surface is analyzed.

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U2 - 10.1016/0009-2614(85)85133-2

DO - 10.1016/0009-2614(85)85133-2

M3 - Article

AN - SCOPUS:0006585802

SN - 0009-2614

VL - 114

SP - 520

EP - 525

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

A quasi-classical trajectory study of collisions of fast H atoms with CO using an accurate ab initio potential surface

Abstract

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