MCSCF potential energy surface for photodissociation of formaldehyde
- 15 June 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (12) , 4881-4886
- https://doi.org/10.1063/1.432126
Abstract
The ground state potential energy surface for the dissociation of formaldehyde H2CO→H2+CO is calculated with the ab initio MCSCF method with an extended (4–31G) basis set. The location, barrier height, and force constants of the transition state are determined and the normal coordinate analysis is carried out. The calculated barrier height is 4.5 eV. Based on the calculated quantities, the detailed mechanism of the photochemical dissociation is discussed.Keywords
This publication has 21 references indexed in Scilit:
- Golden rule calculation of product vibronic population inversions in photodissociation and related reactionsChemical Physics Letters, 1974
- Singlet-triplet intersystem coupling in formaldehydeThe Journal of Physical Chemistry, 1974
- Intersystem crossing of triplet formaldehydeChemical Physics Letters, 1974
- Lifetimes of triplet formaldehydeChemical Physics Letters, 1974
- Predissociation model for formaldehydeThe Journal of Chemical Physics, 1974
- Theoretical Study of the F2 Molecule Using the Method of Optimized Valence ConfigurationsThe Journal of Chemical Physics, 1972
- Photodecomposition of CH2O, CD2O, CHDO, and CH2O-CD2O mixtures at xenon flash lamp intensitiesJournal of the American Chemical Society, 1969
- A study of the primary processes in CH2O and CD2O photolysesJournal of the American Chemical Society, 1967
- Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2The Journal of Chemical Physics, 1966
- Part II. Free radicals of short life: chemical aspects. A. General and inorganic. The primary photochemical production of some free radicalsTransactions of the Faraday Society, 1934