Theoretical Study on the Formation Mechanism of Iso-CH2I-Cl

Guanghui Yang; Qingtian Meng; Xin Zhang; Keli Han

doi:10.1002/qua.10767

Theoretical Study on the Formation Mechanism of Iso-CH₂I-Cl

Guanghui Yang
, Qingtian Meng
, Xin Zhang
, Keli Han

Eberly College of Science

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

4 Scopus citations

Abstract

The dissociation and isomerization reaction mechanism on the ground-state potential energy surface for CH₂ClI are investigated by ab initio calculations. It is found that the isomer iso-CH₂I-Cl can be produced from either the recombination of the photodissociation fragments or the isomerization reaction of CH₂ClI, rather than from isomerization reaction of iso-CH₂Cl-I. Further explanations of experimental results are also presented.

Original language	English (US)
Pages (from-to)	719-724
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	97
Issue number	2
DOIs	https://doi.org/10.1002/qua.10767
State	Published - Mar 15 2004

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1002/qua.10767

Cite this

@article{b08048dd79bd448faef232d86955de60,

title = "Theoretical Study on the Formation Mechanism of Iso-CH2I-Cl",

abstract = "The dissociation and isomerization reaction mechanism on the ground-state potential energy surface for CH2ClI are investigated by ab initio calculations. It is found that the isomer iso-CH2I-Cl can be produced from either the recombination of the photodissociation fragments or the isomerization reaction of CH2ClI, rather than from isomerization reaction of iso-CH2Cl-I. Further explanations of experimental results are also presented.",

author = "Guanghui Yang and Qingtian Meng and Xin Zhang and Keli Han",

year = "2004",

month = mar,

day = "15",

doi = "10.1002/qua.10767",

language = "English (US)",

volume = "97",

pages = "719--724",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley \& Sons Inc.",

number = "2",

}

TY - JOUR

T1 - Theoretical Study on the Formation Mechanism of Iso-CH2I-Cl

AU - Yang, Guanghui

AU - Meng, Qingtian

AU - Zhang, Xin

AU - Han, Keli

PY - 2004/3/15

Y1 - 2004/3/15

N2 - The dissociation and isomerization reaction mechanism on the ground-state potential energy surface for CH2ClI are investigated by ab initio calculations. It is found that the isomer iso-CH2I-Cl can be produced from either the recombination of the photodissociation fragments or the isomerization reaction of CH2ClI, rather than from isomerization reaction of iso-CH2Cl-I. Further explanations of experimental results are also presented.

AB - The dissociation and isomerization reaction mechanism on the ground-state potential energy surface for CH2ClI are investigated by ab initio calculations. It is found that the isomer iso-CH2I-Cl can be produced from either the recombination of the photodissociation fragments or the isomerization reaction of CH2ClI, rather than from isomerization reaction of iso-CH2Cl-I. Further explanations of experimental results are also presented.

UR - https://www.scopus.com/pages/publications/1542303810

UR - https://www.scopus.com/pages/publications/1542303810#tab=citedBy

U2 - 10.1002/qua.10767

DO - 10.1002/qua.10767

M3 - Article

AN - SCOPUS:1542303810

SN - 0020-7608

VL - 97

SP - 719

EP - 724

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2

ER -

Theoretical Study on the Formation Mechanism of Iso-CH₂I-Cl

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this