Photodissociation: isotope effects and comparisons between theory and experiment

Michael D. Morse; Karl F. Freed; Yehuda B. Band

doi:10.1016/0009-2614(77)87001-2

Photodissociation: isotope effects and comparisons between theory and experiment

Michael D. Morse, Karl F. Freed, Yehuda B. Band

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11 Scopus citations

Abstract

The quantum theory of photodissociation of polyatomic molecules is applied to HCN and CO₂ to investigate the degree to which available experimental data can be employed to uniquely determine the gross features of the unbound potential energy surfaces. For HCN it is shown that availabe data on CN fragment vibrational distributions is totally inadequate to determine the repulsive potential. This fact is responsible for recent disagreements in predicted isotope effects and in the role of interfragment repulsions. Our calculations serve as models for understanding the dependence of isotope effects and interfragment repulsions on the gross qualitative features of the repulsive surface.

Original language	English
Pages (from-to)	399-404
Number of pages	6
Journal	Chemical Physics Letters
Volume	49
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(77)87001-2
State	Published - 1 Aug 1977
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{1df25de2592d4fe2a6f8b7829f28b4d8,

title = "Photodissociation: isotope effects and comparisons between theory and experiment",

abstract = "The quantum theory of photodissociation of polyatomic molecules is applied to HCN and CO2 to investigate the degree to which available experimental data can be employed to uniquely determine the gross features of the unbound potential energy surfaces. For HCN it is shown that availabe data on CN fragment vibrational distributions is totally inadequate to determine the repulsive potential. This fact is responsible for recent disagreements in predicted isotope effects and in the role of interfragment repulsions. Our calculations serve as models for understanding the dependence of isotope effects and interfragment repulsions on the gross qualitative features of the repulsive surface.",

author = "Morse, {Michael D.} and Freed, {Karl F.} and Band, {Yehuda B.}",

note = "Funding Information: * Research supported, in part, by NSF Grant CHE75-01549 and a Camille and Henry Dreyfus Foundation Teacher-Scholar Grant. * NSF Predoctoral Fellow. * Work perfarmed under the auspices of ERDA.",

year = "1977",

month = aug,

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doi = "10.1016/0009-2614(77)87001-2",

language = "English",

volume = "49",

pages = "399--404",

journal = "Chemical Physics Letters",

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publisher = "Elsevier",

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}

TY - JOUR

T1 - Photodissociation

T2 - isotope effects and comparisons between theory and experiment

AU - Morse, Michael D.

AU - Freed, Karl F.

AU - Band, Yehuda B.

N1 - Funding Information: * Research supported, in part, by NSF Grant CHE75-01549 and a Camille and Henry Dreyfus Foundation Teacher-Scholar Grant. * NSF Predoctoral Fellow. * Work perfarmed under the auspices of ERDA.

PY - 1977/8/1

Y1 - 1977/8/1

N2 - The quantum theory of photodissociation of polyatomic molecules is applied to HCN and CO2 to investigate the degree to which available experimental data can be employed to uniquely determine the gross features of the unbound potential energy surfaces. For HCN it is shown that availabe data on CN fragment vibrational distributions is totally inadequate to determine the repulsive potential. This fact is responsible for recent disagreements in predicted isotope effects and in the role of interfragment repulsions. Our calculations serve as models for understanding the dependence of isotope effects and interfragment repulsions on the gross qualitative features of the repulsive surface.

AB - The quantum theory of photodissociation of polyatomic molecules is applied to HCN and CO2 to investigate the degree to which available experimental data can be employed to uniquely determine the gross features of the unbound potential energy surfaces. For HCN it is shown that availabe data on CN fragment vibrational distributions is totally inadequate to determine the repulsive potential. This fact is responsible for recent disagreements in predicted isotope effects and in the role of interfragment repulsions. Our calculations serve as models for understanding the dependence of isotope effects and interfragment repulsions on the gross qualitative features of the repulsive surface.

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U2 - 10.1016/0009-2614(77)87001-2

DO - 10.1016/0009-2614(77)87001-2

M3 - Article

AN - SCOPUS:3843084156

SN - 0009-2614

VL - 49

SP - 399

EP - 404

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Photodissociation: isotope effects and comparisons between theory and experiment

Abstract

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