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

^*Corresponding author for this work

Beijing Normal University
Jinggangshan Teacher's College

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

4 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1343-1345
Number of pages	3
Journal	Acta Chimica Sinica
Volume	61
Issue number	9
Publication status	Published - 2003
Externally published	Yes

Keywords

Cl CO
Photodissociation
ab initio

Cite this

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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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year = "2003",

language = "English",

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journal = "Acta Chimica Sinica",

issn = "0567-7351",

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TY - JOUR

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

Abstract

Keywords

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