Excited States Calculated by Means of the Linear Mu.n-Tin Orbital Method

Author(s):  
M. Alouani ◽  
J. M. Wills
1989 ◽  
Vol 44 (9) ◽  
pp. 773-779
Author(s):  
Oskar E. Polansky ◽  
Walter M. F. Fabian

Abstract Based on a projection operator formalism the pars orbital method is reformulated for the general case that both the molecule M as well as the reference molecule L-are described by a CI-expansion of the wave function. Some numerical examples in which the method is used for the interpretation of the ultraviolet spectra of simple organic molecules (butadiene, aniline, benzonitrile, o-, m-, and p-aminobenzonitrile, 2,5-diamino-p-benzoquinone) in terms of the various states (ground as well as excited) of the respective reference molecules are discussed in some detail to illustrate the scope and limitations of the proposed formalism. The results of these calculations are in addition compared to results obtained by two other methods (configuration analysis and specific measures of partial distances) designed to allow an analysis of molecules in terms of the constituent fragments.


1989 ◽  
Vol 173 ◽  
Author(s):  
Yuhei Mori ◽  
Yoshimichi Okano

ABSTRACTFor several cross-conjugated molecules, molecular excited states and third-order nonlinear susceptibilities γ are calculated by semi-empirical molecular orbital method. The calculated γ are compared with each other and the reason for the differences are discussed in terms of the orbital shapes which contribute mainly to γ. The reason that long polyene chains have large γ, is ascribed to the large transition moment which is explained by the signs of the LCAO coefficients. On the other hand, it is found that the cross-conjugated molecules in which two similar-length chain cross at the center is not good for large third-order susceptibility.


1988 ◽  
Vol 102 ◽  
pp. 239
Author(s):  
M.S.Z. Chaghtai

Using R.D. Cowan’s computations (1979) and parametric calculations of Meinders et al (1982), old analyses are thoroughly revised and extended at Aligarh, of Zr III by Khan et al (1981), of Nb IV by Shujauddin et Chaghtai (1985), of Mo V by Tauheed at al (1985). Cabeza et al (1986) confirmed the last one largely.Extensive studies have been reported of the 1–e spectra, Zr IV (Rahimullah et al 1980; Acquista and Reader 1980), Nb V (Shujauddin et al 1982; Kagan et al 1981) and Mo VI (Edlén et al 1985). Some interacting 4p54d2levels of these spectra have been reported from our laboratory, also.Detailed spectral analyses of transitions between excited states have furnished complete energy values for J ≠ 1 levels of these spectra during 1970s and 80s. Shujauddin et al (1982) have worked out Nb VI and Tauheed et al (1984) Mo VII from our lab, while Khan et al (1981) share the work on Zr V with Reader and Acquista (1979).


Physica ◽  
1952 ◽  
Vol 18 (2) ◽  
pp. 1101-1104
Author(s):  
B FLOWERS
Keyword(s):  

1985 ◽  
Vol 46 (C7) ◽  
pp. C7-409-C7-412 ◽  
Author(s):  
C. K. Jørgensen
Keyword(s):  

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