Photodissociation reaction of phosgene - First theoretical evidence for the asynchronously concerted three-body decay

Yu Wen Wang; Quan Song Li; Xue Bo Chen; Wei Hai Fang

Photodissociation reaction of phosgene - First theoretical evidence for the asynchronously concerted three-body decay

Yu Wen Wang^*
, Quan Song Li
, Xue Bo Chen
, Wei Hai Fang

^*此作品的通讯作者

Beijing Normal University
Jinggangshan Teacher's College

科研成果: 期刊稿件 › 文章 › 同行评审

4 引用（Scopus）

摘要

The B3LYP, MP2 and CASSCF methods were used to optimize the potential energy surfaces for the Cl ₂CO dissociation in the S ₀, S ₁ and T ₁ states. An asynchronously concerted decay was found to be the dominant channel for the Cl ₂CO photodissociation at 235 nm. As far as we know, the present calculations provide the first theoretical evidence for the asynchronously concerted three-body decay.

源语言	英语
页（从-至）	1343-1345
页数	3
期刊	Acta Chimica Sinica
卷	61
期	9
出版状态	已出版 - 2003
已对外发布	是

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title = "Photodissociation reaction of phosgene - First theoretical evidence for the asynchronously concerted three-body decay",

abstract = "The B3LYP, MP2 and CASSCF methods were used to optimize the potential energy surfaces for the Cl 2CO dissociation in the S 0, S 1 and T 1 states. An asynchronously concerted decay was found to be the dominant channel for the Cl 2CO photodissociation at 235 nm. As far as we know, the present calculations provide the first theoretical evidence for the asynchronously concerted three-body decay.",

keywords = "Cl CO, Photodissociation, ab initio",

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T1 - Photodissociation reaction of phosgene - First theoretical evidence for the asynchronously concerted three-body decay

AU - Wang, Yu Wen

AU - Li, Quan Song

AU - Chen, Xue Bo

AU - Fang, Wei Hai

PY - 2003

Y1 - 2003

N2 - The B3LYP, MP2 and CASSCF methods were used to optimize the potential energy surfaces for the Cl 2CO dissociation in the S 0, S 1 and T 1 states. An asynchronously concerted decay was found to be the dominant channel for the Cl 2CO photodissociation at 235 nm. As far as we know, the present calculations provide the first theoretical evidence for the asynchronously concerted three-body decay.

AB - The B3LYP, MP2 and CASSCF methods were used to optimize the potential energy surfaces for the Cl 2CO dissociation in the S 0, S 1 and T 1 states. An asynchronously concerted decay was found to be the dominant channel for the Cl 2CO photodissociation at 235 nm. As far as we know, the present calculations provide the first theoretical evidence for the asynchronously concerted three-body decay.

KW - Cl CO

KW - Photodissociation

KW - ab initio

UR - https://www.scopus.com/pages/publications/33750451558

M3 - Article

AN - SCOPUS:33750451558

SN - 0567-7351

VL - 61

SP - 1343

EP - 1345

JO - Acta Chimica Sinica

JF - Acta Chimica Sinica

IS - 9

ER -

Photodissociation reaction of phosgene - First theoretical evidence for the asynchronously concerted three-body decay

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