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A Theoretical Study of N‐methlyformamide Photolysis
Author(s) -
Chen XueBo,
He HongYuan,
Fang WeiHai
Publication year - 2003
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200300079
Subject(s) - chemistry , photodissociation , dissociation (chemistry) , basis set , bond dissociation energy , potential energy surface , potential energy , translational energy , ground state , atomic physics , configuration interaction , computational chemistry , molecule , photochemistry , density functional theory , physics , organic chemistry
The potential energy surfaces for N‐methlyformamide(HCONHCH 3 ) dissociation into HCO + NHCH 3 and CONHCH 3 + H in the ground and lowest triplet states have been characterized with DFT, MP2 and CASSCF methods with the cc‐pVDZ basis set, while the S 1 potential energy surfaces for the dissociation reactions were determined by the CASSCF/cc‐pVDZ optimizations followed by MRSDCI single‐point calculations. The mechanism of the HCONHCH 3 photodissociation has been elucidated on the basis of the computed potential energy surfaces and surface crossing points.