No abstract

Ab initio quantum mechanical electronic structure calculations have been carried out for the ground state and 12 low-lying (< 10 eV) excited states of HCN. A contract,ed gaussian basis set of essentially double zeta quality was employed. A new theoretical approach, which sho1.,1.ld be widely applicable, was applied to the excited electronic states. First one selects a physically meaningful set of orbitals, which, hopefully, will be about equally suitable for all the electronic states of interest. After selecting a single configuration to described each electronic state, configuration interaction, is performed including all configurations differing by one orbital from any of the selected reference configurations. The method appears to be one of the simplest capable of treating several states of the same symmetry. (1) where the triplet coupling of the unfilled 5cr and 2TI orbitals has been indicated.If one has obtained the correct SCF wave function for the 3 rr state then the following single excitations will have vanishing matrix elements with ~SCF:(lcr ncr 1 r+) 2cr 2 3cr 2 2 4 4cr ln ( 5cr 2TI 3rr)1cr 2 (2cr ncr lE+) 3cr 2 4cr 2 1TI 4 (5cr 2n 3rr)1cr 2 2cr 2 ( 3cr ncr lE+) 4cr 2 1TI 4 (5cr 2TI 3rr) (4) 1cr 2 2cr 2 3

Pseudo-first-order kinetics were observed in ref 25. Making an approximation that the cytochrome oxidase concentration is at least 20-fold in excess of the ferrocytochrome c concentration, an estimated upper limit to the second-order rate constant is calculated as given. (29) K.

Notesas methyl substitutions on the ammonium nitrogen are made. Attempts at isolating pure solutions of the glycinatochromium (III) product by ion exchange were frus-AT-04-3-326, is gratefully acknowledged.