Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN

Satoshi Yabushita; Keiji Morokuma

doi:10.1016/0009-2614(90)85574-V

Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN

Satoshi Yabushita
, Keiji Morokuma

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

67 Citations (Scopus)

Abstract

Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 Å. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.

Original language	English
Pages (from-to)	518-524
Number of pages	7
Journal	Chemical Physics Letters
Volume	175
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(90)85574-V
Publication status	Published - 1990 Dec 21
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(90)85574-V

Cite this

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title = "Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN",

abstract = "Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 {\AA}. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.",

author = "Satoshi Yabushita and Keiji Morokuma",

note = "Funding Information: The authors are grateful to Professor R.N. Zare and Dr. J.F. Black for making a series of their experimental results available before publication. They also thank Dr. E.M. Goldfield, Professor R.M. Pitzer, Professor P.L. Houston and Professor G.S. Ezra for valuable information and discussions. This work was supported by the Joint Studies Program ( 1988-1990) of the Institute for Molecular Science. All the calculations were carried out with the HITAC-S820/ 80 and M680H computers at IMS.",

year = "1990",

month = dec,

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doi = "10.1016/0009-2614(90)85574-V",

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journal = "Chemical Physics Letters",

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T1 - Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN

AU - Yabushita, Satoshi

AU - Morokuma, Keiji

N1 - Funding Information: The authors are grateful to Professor R.N. Zare and Dr. J.F. Black for making a series of their experimental results available before publication. They also thank Dr. E.M. Goldfield, Professor R.M. Pitzer, Professor P.L. Houston and Professor G.S. Ezra for valuable information and discussions. This work was supported by the Joint Studies Program ( 1988-1990) of the Institute for Molecular Science. All the calculations were carried out with the HITAC-S820/ 80 and M680H computers at IMS.

PY - 1990/12/21

Y1 - 1990/12/21

N2 - Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 Å. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.

AB - Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 Å. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.

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UR - https://www.scopus.com/pages/publications/0000763144#tab=citedBy

U2 - 10.1016/0009-2614(90)85574-V

DO - 10.1016/0009-2614(90)85574-V

M3 - Article

AN - SCOPUS:0000763144

SN - 0009-2614

VL - 175

SP - 518

EP - 524

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN

Abstract

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