Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I

Satoshi Yabushita; Keiji Morokuma

doi:10.1016/0009-2614(88)85253-9

Potential energy surfaces for rotational excitation of CH₃ product in photodissociation of CH₃I

Satoshi Yabushita, Keiji Morokuma

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

91 Citations (Scopus)

Abstract

Potential energy surfaces of low-lying excited states of CH₃I have been calculated for symmetric (C_3v) and bent (C_s) dissociation using the ab initio CI method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A′ surfaces near the 3E-2A₁ conical intersection, which can be the origin of the CH₃ rotational excitation observed in CH₃I photodissociation.

Original language	English
Pages (from-to)	517-521
Number of pages	5
Journal	Chemical Physics Letters
Volume	153
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(88)85253-9
Publication status	Published - 1988 Dec 30
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/0009-2614(88)85253-9

Cite this

@article{4e894f9ce434483cb64ad88667ef08ba,

title = "Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I",

abstract = "Potential energy surfaces of low-lying excited states of CH3I have been calculated for symmetric (C3v) and bent (Cs) dissociation using the ab initio CI method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A′ surfaces near the 3E-2A1 conical intersection, which can be the origin of the CH3 rotational excitation observed in CH3I photodissociation.",

author = "Satoshi Yabushita and Keiji Morokuma",

year = "1988",

month = dec,

day = "30",

doi = "10.1016/0009-2614(88)85253-9",

language = "English",

volume = "153",

pages = "517--521",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "6",

}

TY - JOUR

T1 - Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I

AU - Yabushita, Satoshi

AU - Morokuma, Keiji

PY - 1988/12/30

Y1 - 1988/12/30

N2 - Potential energy surfaces of low-lying excited states of CH3I have been calculated for symmetric (C3v) and bent (Cs) dissociation using the ab initio CI method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A′ surfaces near the 3E-2A1 conical intersection, which can be the origin of the CH3 rotational excitation observed in CH3I photodissociation.

AB - Potential energy surfaces of low-lying excited states of CH3I have been calculated for symmetric (C3v) and bent (Cs) dissociation using the ab initio CI method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A′ surfaces near the 3E-2A1 conical intersection, which can be the origin of the CH3 rotational excitation observed in CH3I photodissociation.

UR - http://www.scopus.com/inward/record.url?scp=0001103287&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001103287&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(88)85253-9

DO - 10.1016/0009-2614(88)85253-9

M3 - Article

AN - SCOPUS:0001103287

SN - 0009-2614

VL - 153

SP - 517

EP - 521

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

Potential energy surfaces for rotational excitation of CH₃ product in photodissociation of CH₃I

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this