Electronic structure of vinoxy radical CH2CHO

M. Dupuis; J. J. Wendoloski; W. A. Lester

doi:10.1063/1.442749

Electronic structure of vinoxy radical CH₂CHO

M. Dupuis
, J. J. Wendoloski
, W. A. Lester

Department of Chemical and Biological Engineering

University of California at Berkeley
DuPont

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

94 Scopus citations

Abstract

Ab initio multiconfiguration Hartree-Fock (MCHF) wave functions have been used to describe the electronic structure of vinoxy radical CH2CHO. The energy difference between the ground ²A″ state and the first excited ²A″ state is found to be 3.22 eV using a double zeta quality basis set, in good agreement with the observed transition at 3.57 eV. In addition, the calculations predict a near infrared electronic transition.

Original language	English
Pages (from-to)	488-492
Number of pages	5
Journal	Journal of Chemical Physics
Volume	76
Issue number	1
DOIs	https://doi.org/10.1063/1.442749
State	Published - 1982

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title = "Electronic structure of vinoxy radical CH2CHO",

abstract = "Ab initio multiconfiguration Hartree-Fock (MCHF) wave functions have been used to describe the electronic structure of vinoxy radical CH2CHO. The energy difference between the ground 2A″ state and the first excited 2A″ state is found to be 3.22 eV using a double zeta quality basis set, in good agreement with the observed transition at 3.57 eV. In addition, the calculations predict a near infrared electronic transition.",

author = "M. Dupuis and Wendoloski, \{J. J.\} and Lester, \{W. A.\}",

year = "1982",

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pages = "488--492",

journal = "Journal of Chemical Physics",

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T1 - Electronic structure of vinoxy radical CH2CHO

AU - Dupuis, M.

AU - Wendoloski, J. J.

AU - Lester, W. A.

PY - 1982

Y1 - 1982

N2 - Ab initio multiconfiguration Hartree-Fock (MCHF) wave functions have been used to describe the electronic structure of vinoxy radical CH2CHO. The energy difference between the ground 2A″ state and the first excited 2A″ state is found to be 3.22 eV using a double zeta quality basis set, in good agreement with the observed transition at 3.57 eV. In addition, the calculations predict a near infrared electronic transition.

AB - Ab initio multiconfiguration Hartree-Fock (MCHF) wave functions have been used to describe the electronic structure of vinoxy radical CH2CHO. The energy difference between the ground 2A″ state and the first excited 2A″ state is found to be 3.22 eV using a double zeta quality basis set, in good agreement with the observed transition at 3.57 eV. In addition, the calculations predict a near infrared electronic transition.

UR - https://www.scopus.com/pages/publications/36749106742

U2 - 10.1063/1.442749

DO - 10.1063/1.442749

M3 - Article

AN - SCOPUS:36749106742

SN - 0021-9606

VL - 76

SP - 488

EP - 492

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 1

ER -

Electronic structure of vinoxy radical CH₂CHO

Abstract

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