INDO/S-CIS

Fig. 4 The shortest member of the family of styryl-type voltage sensing dyes. This figure shows the dipole moments computed by INDO/S-CIS [unpublished work by the author] for the ground state and for the excited state following vertical absorption of a photon while remaining planar. The sign of the dipole is seen to reverse...

The ionization potentials, singlet and triplet excited states, and frontier molecular orbitals of 1,4-, 1,8-, and 4,5-diazafluorenones were investigated by the all-valence-electrons INDO/S-CI method. Calculated molecular properties were found to be in accordance with experimental results... 

Lahti, Rossi and Berson have r ently developed a useful qualitative tool for predicting the energy levels of non-Kekule ffiplepules by using a semiempirical INDO/S-CI calculation. They obtained very similar results on pxyallyl as that of Morokuma. P. M. Lahti, A. R. Rossi and J. A. Berson, Am. Chem. Sof.. 107, 2273 (1985). 

A theoretical model for the active site of an enzyme (Azotobacter vinelandii) FeMo cofactor for the fixation of nitrogen has been investigated by Stavrev and Zerner [94], A small subsystem of the cofactor with the Fe and Mo atoms (Fig. 4) has been selected for ZINDO and DFT calculations of possible reaction pathways. The electronic excitations in monomers and aggregates of bacteriochlorophylls were calculated by means of INDO/S-CI calculations [95] as a model for photosynthetic processes in organisms, and the results were generalized by means of an effective Hamilton... 

Photoelectron and Ultraviolet Spectra. The He-I and He-II photoelectron spectra and the u.v. absorption spectra of styrylthiophen and a-cyano-styrylthiophen have been interpreted by comparison with the spectra of related compounds, and with the aid of INDO/S-CI calculations. The photoelectron spectra of sulphur heterocycles absorbed onto a (110) surface of copper have been studied. The m.c.d. spectra of thiophen and seleno-phen have been discussed. ... 

M. Kotzian, Spin-bahn-wechselwirkung im indo/s-ci-verfahren Methodische entwick-lung, parametrisierung der lanthanoidenelemente und anwendungen, Ph.D. thesis, Tech-nische Universitat Miinchen (1991). 

The molecules LaO, GdO and LuO have been studied by Kotzian et al. (1992) in INDO/S-CI calculations. These three molecules are formally related sinee they have ground-state electron configurations with an empty, half-filled and filled 4f shell yielding... 

A and 11 symmetry which are further split by spin-orbit interaction (Carette et al. 1987). Kotzian et al. (1992) calculated the term energies for all these levels and compared their results to the few available experimental values. Experimentally the ground state (Van Zee et al. 1981) and the 2 first excited state are separated by only 1840cm (Carette et al. 1987, Kaledin et al. 1994). Both states result mainly from the coupling of the 2 valence substate to the 4f 2 ( S) core substate. The INDO/S-CI result... 

INDO/S-CI calculations from Kotzian and Rosch (1991b) and Kotzian et al. (1992). PP results with the 4f shell in valence space, from Dolg et al. (1991a). 

Comparison of quasirelativistic pseudopotential Cl results and INDO/S-CI values for the contributions of the eight AS. coupled states to the sixteen Q levels of the 4f o n a SC of CeO... 

Quasirelativistic pseudopotential Cl results from Dolg et al. (1992c). INDO/S-CI values from Kotzian (1991). 

Kotzian et al. (1991) and Kotzian and Rosch (1992) applied their INDO/1 and INDO/S-CI methods to hydrated cerium(III), i.e. model complexes [Ce(H20) ] (n=8,9), in order to rationalize the electronic structure and the electronic spectrum of these species. Besides the scalar relativistic effects spin-orbit coupling was also included in the INDO/S-CI studies. The spin-orbit splitting of the 4f F and 5d states of the free Ce " ion was calculated as 2175cm" and 2320cm in excellent agreement with the experimental values of 2253 cm and 2489 cm" , respectively. The calculated energy separation between the F and states of approximately 44000cm" (estimated fi-om fig. 5 in Kotzian and Rosch 1992) is somewhat lower than the experimental value of 49943 cm" (Martin et al. 1978). 

Kotzian (1991) and Kotzian et al. (1995) reported INDO/S-CI results for transition energies and relative oscillator strengths of the 4f—>4f excitations in the [R(H20) ] (R=Pr, Nd, Tm, n=8,9) complexes. These excitations are parity-forbidden for the free ion (Laporte selection rule), but may gain intensity due to admixture of opposite-parity character in a non-centrosymmetric environment The field of the water ligands leads only to a small perturbation of the free ion energy levels (Pr 4f, Nd 4f, Tm 4f ). Due... 

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