Formaldehyde: Ab initio MCSCF+Cl transition state for H2CO→ CO+H2 on the S0 surface

M. Dupuis; W. A. Lester; B. H. Lengsfield; B. Liu

doi:10.1063/1.445799

Formaldehyde: Ab initio MCSCF+Cl transition state for H₂CO→ CO+H₂ on the S₀ surface

M. Dupuis
, W. A. Lester
, B. H. Lengsfield
, B. Liu

Department of Chemical and Biological Engineering

University of California at Berkeley
IBM

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

92 Scopus citations

Abstract

Ab initio multiconfiguration self-consistent field (MCSCF) and configuration interaction (CI) calculations have yielded an activation energy of 80.9±3.0 kcal/mol for the dissociation of formaldehyde to H₂ and CO on the ground state potential energy surface. The error limits are estimates based on an analysis of the effects of one-particle basis set, electron correlation, and transition state structure on the activation energy. Accurate structures and harmonic frequencies are presented for H ₂CO(X¹A₁) and the transition state.

Original language	English
Pages (from-to)	6167-6173
Number of pages	7
Journal	Journal of Chemical Physics
Volume	79
Issue number	12
DOIs	https://doi.org/10.1063/1.445799
State	Published - 1983

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abstract = "Ab initio multiconfiguration self-consistent field (MCSCF) and configuration interaction (CI) calculations have yielded an activation energy of 80.9±3.0 kcal/mol for the dissociation of formaldehyde to H2 and CO on the ground state potential energy surface. The error limits are estimates based on an analysis of the effects of one-particle basis set, electron correlation, and transition state structure on the activation energy. Accurate structures and harmonic frequencies are presented for H 2CO(X1A1) and the transition state.",

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year = "1983",

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T2 - Ab initio MCSCF+Cl transition state for H2CO→ CO+H2 on the S0 surface

AU - Dupuis, M.

AU - Lester, W. A.

AU - Lengsfield, B. H.

AU - Liu, B.

PY - 1983

Y1 - 1983

N2 - Ab initio multiconfiguration self-consistent field (MCSCF) and configuration interaction (CI) calculations have yielded an activation energy of 80.9±3.0 kcal/mol for the dissociation of formaldehyde to H2 and CO on the ground state potential energy surface. The error limits are estimates based on an analysis of the effects of one-particle basis set, electron correlation, and transition state structure on the activation energy. Accurate structures and harmonic frequencies are presented for H 2CO(X1A1) and the transition state.

AB - Ab initio multiconfiguration self-consistent field (MCSCF) and configuration interaction (CI) calculations have yielded an activation energy of 80.9±3.0 kcal/mol for the dissociation of formaldehyde to H2 and CO on the ground state potential energy surface. The error limits are estimates based on an analysis of the effects of one-particle basis set, electron correlation, and transition state structure on the activation energy. Accurate structures and harmonic frequencies are presented for H 2CO(X1A1) and the transition state.

UR - https://www.scopus.com/pages/publications/0001535226

U2 - 10.1063/1.445799

DO - 10.1063/1.445799

M3 - Article

AN - SCOPUS:0001535226

SN - 0021-9606

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

Formaldehyde: Ab initio MCSCF+Cl transition state for H₂CO→ CO+H₂ on the S₀ surface

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