New PDF release: A Review of the Recent Literature

By Dixon R.N., Thomson C.

ISBN-10: 0851867847

ISBN-13: 9780851867847

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The 3d 8 4s 2 contriblltion has a very small dipole moment, because the unpaired electron resides in the s-z hybrid on Ni. 1. is a sensitive measure of the mixed-state character (3d population) in the 211 state. To allow the 3d 84s 2 occupation to influence the orbital optimization step, a CASSCF [461 calculation was performed [7] with the Ni(3dIJ, 4s and 4pIJ) and H(ls) as active orbitals. The CASSCF calculation is in better agreement with experiment, but overestimates the importance of 3d 84s 2 , giving a dipole moment of 1.

S. Bagus and C. J. , Chern. Phys. , 101, 229 (1983). P. S. Bagus, C. J. Nelin, and C. W. Bauschlicher, J. Chern. , 79,2975 (1983). "Theoretical Study of the x 2 n and A 2I:~ States of CuO and CuS", S. R. Langhoff and C. W. Bauschlicher, submitted to Chern. Phys. Lett. C. W. Bauschlicher, C. J. Nelin and P. S. Bagus, J. Chern. , 82,3265 (1985). "Theoretical Study of the Low-lying Electronic States of ZnO and ZnS", C. W. Bauschlicher, and S. R. Langhoff, submitted to Chern. Phys. Lett. Unpublished work on Sea, ScS, va and VS.

R. Ahlrichs, P. Scharf and C. Ehrhardt, J. Chern. , 82,890 (1985). C. M. Rohlfing and R. L. Martin, Chern. Phys. , 115,104 (1985). P. R. Scott and W. G. Richards, J. Chern. Phys.. 63, 1690 (1975), and references therein. G. Das, J. Chern. , 74,5766 (1981). R. L. Jaffe, private communication. M. R. A. Blomberg, P. E. M. Siegbahn and B. O. Roos, Mol. , 47,127 (1982). P. S. Bagus and C. Bjorkman, Phys. Rev. A, 23,461 (1981). S. P. Walch, Chern. Phys. , 105,54 (1984). C. W. Bauschlicher, S. R. Langhoff, and S.

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A Review of the Recent Literature by Dixon R.N., Thomson C.


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