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cuprate(I1) is found to have strong b,, (u-type) bonding between the copper and four ligating nitrogen atoms. The b2, and b3, out-of-plane (a-type) bonding is also strong not only for Cu-N bonds but between the biuretato ligand components as well. The in-plane a-type Cu-N bonding is found to be very weak. It manifests itself only through the interaction of the 3dX2-,,2(Cu), 4px(Cu), and 4pJCu) with the 2p,(N) and 2pJN) components of the alg, b3,, and b2" molecular orbitals. In order to judge if the Xa-SW can generally predict the electronic structure and bonding of charged transition-metal complexes, more computations of the type presented above must be performed and compared with experiment. Only then would one know what molecular properties are best predicted by this technique. Acknowledgment. The author wishes to express his gratitude to Professor William C. Galley for his encouraging interest and valuable discussions. Financial assistance from La Direction General de L'enseignment Superieur du Quebec and the allocation of computer time by the Chemistry Department, University of Toronto, for some of the computations is acknowledged. Supplementary Material Available: Table of symmetry adapted one-electron orbitals for the bis(biuretato)cuprate(II) dianion and 10 equations for the molecular g tensor components in terms of molecular orbital coefficients (7 pages). Ordering information is given on any current masthead page. Results from ab initio calculations concerning several low-lying electronic states of trans,trans-1,3,5-hexatriene are presented and compared with experimental and previous theoretical results. The lowest excited singlet state is predicted to be the 'B, state, having essentially valencelike T-a* character. The nominally doubly excited 2]A, state is found to lie approximately 0.6-0.9 eV above the 1 'B, state. Results are also presented for several Rydberg states. The implications of the present results for current parametrizations of semiempirical T molecular orbital schemes are discussed.

Theoretical investigation of several low-lying states of trans, trans-1, 3,5-hexatriene