Ab-initio CI calculation of radiative and non-radiative decay of formaldehyde (1A2) with application to its photochemical decomposition

J.M.F. van Dijk; M.J.H. Kemper; J.H.M. Kerp; H.M. Buck; G.J. Visser

doi:10.1016/0009-2614(78)80116-X

Ab-initio CI calculation of radiative and non-radiative decay of formaldehyde (1A2) with application to its photochemical decomposition

J.M.F. van Dijk, M.J.H. Kemper, J.H.M. Kerp, H.M. Buck, G.J. Visser

Chemical Engineering and Chemistry

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Abstract

A method is described for an ab-initio Cl calculation of the decay of H2CO(1A2). The normal modes 4, 5 and 6 turn out to be about equally important for inducing the radiative transition, while the non-radiative decay is an example of the resonance case. So the experimentally determined exponential decay must be due to a coupling with the dissociative continuum.

Original language	English
Pages (from-to)	353-356
Number of pages	4
Journal	Chemical Physics Letters
Volume	54
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(78)80116-X
Publication status	Published - 1978

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title = "Ab-initio CI calculation of radiative and non-radiative decay of formaldehyde (1A2) with application to its photochemical decomposition",

abstract = "A method is described for an ab-initio Cl calculation of the decay of H2CO(1A2). The normal modes 4, 5 and 6 turn out to be about equally important for inducing the radiative transition, while the non-radiative decay is an example of the resonance case. So the experimentally determined exponential decay must be due to a coupling with the dissociative continuum.",

author = "{van Dijk}, J.M.F. and M.J.H. Kemper and J.H.M. Kerp and H.M. Buck and G.J. Visser",

year = "1978",

doi = "10.1016/0009-2614(78)80116-X",

language = "English",

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pages = "353--356",

journal = "Chemical Physics Letters",

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T1 - Ab-initio CI calculation of radiative and non-radiative decay of formaldehyde (1A2) with application to its photochemical decomposition

AU - van Dijk, J.M.F.

AU - Kemper, M.J.H.

AU - Kerp, J.H.M.

AU - Buck, H.M.

AU - Visser, G.J.

PY - 1978

Y1 - 1978

N2 - A method is described for an ab-initio Cl calculation of the decay of H2CO(1A2). The normal modes 4, 5 and 6 turn out to be about equally important for inducing the radiative transition, while the non-radiative decay is an example of the resonance case. So the experimentally determined exponential decay must be due to a coupling with the dissociative continuum.

AB - A method is described for an ab-initio Cl calculation of the decay of H2CO(1A2). The normal modes 4, 5 and 6 turn out to be about equally important for inducing the radiative transition, while the non-radiative decay is an example of the resonance case. So the experimentally determined exponential decay must be due to a coupling with the dissociative continuum.

U2 - 10.1016/0009-2614(78)80116-X

DO - 10.1016/0009-2614(78)80116-X

M3 - Article

VL - 54

SP - 353

EP - 356

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 2

ER -

Ab-initio CI calculation of radiative and non-radiative decay of formaldehyde (1A2) with application to its photochemical decomposition

Abstract

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