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MCSCF potential energy surface for photodissociation of formaldehyde (1976)

Jaffe, R. L. ; Morokuma, K.

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Publication Date: 2011-08-16

Description: The ground state potential energy surface for the dissociation of formaldehyde (H2CO to H2 and 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: INORGANIC AND PHYSICAL CHEMISTRY

Type: Journal of Chemical Physics; 64; June 15

Format: text

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