First ultraviolet absorption band of methane: An ab initio study
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First ultraviolet absorption band of methane: an ab initio study.
Quantum mechanical calculations of the cross sections for photodissociation of CH4 and CD4 in the 1t2-->3s band are presented. The potential energy surfaces for the three states correlating with the 1 1T2 state at tetrahedral geometries are calculated. The elements of the (3x3) matrix representing the electronic Hamiltonian in the diabatic basis are expanded in powers of nuclear coordinates, up...
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