Slaters method

Ziegler T, Rauk A and Baerends E J 1977 On the calculation of multiplet energies by the Hartree-Fock-Slater method Theor. Chim. Acta 43 261-71... 

The benzene molecule can now be treated very simply by the Slater method, with the help of the rules formulated by one of us4 for finding the matrix elements occurring in the secular equation. The bonds between the six eigenfunctions can be drawn so as to give the independent canonical structures shown in Fig. 1. Any other... 

Ziegler, T., Rauk, A., Baerends, E. J., 1977, On the Calculation of Multiplet Energies by the Hartree-Fock-Slater Method , Theor. Chim. Acta, 43, 261. 

J. Slater. Methods of self-coordinated field for molecules and solids. — M 1978, 662 p. 

The so-called Hartree-Fock-Slater method is much more widely utilized, and is a hybrid of the Hartree and Thomas-Fermi-Dirac methods. In this method the direct part of the potential is calculated using the Hartree-Fock approach, whereas the exchange part is approximated by some statistical expression of the model of free electrons. The Slater potential is given by ... 

On extending this idea to a quantitative study of the valence state, ionization radius, which is characteristic of each atom, is the important parameter. When using the Hartree-Fock-Slater method to calculate the ionization radii of non-hydrogen atoms the boundary condition is introduced by multiplying... 

Hartree-Fock-Slater Method for Materials Science... 

Ziegler T, Rauk A, Baerends EJ (1977) Calculation of multiplet energies by Hartree-Fock-Slater method, Theor Chim Acta, 43 261—271... 

K. Fukushima, In H. Adachi, T. Mukoyama, J. Kawai (Eds.), Hartree-Fock-Slater Method for Material Science, Springer, Berlin, Heidelberg, 2006, Chapter 5... 

Although modern VB theory is by now well established, in various forms, it should be remembered that the foundations were all laid in the Pauling era. The first true multi-configuration theory was, in fact, that proposed by Serber [29] it was capable in principle of ab initio implementation and wets the precursor of severed group theoretical approaches, mostly betsed on the use of BD functions, which we mention before indicating the connection with Slater methods. 

The field of relativistic quantum chemistry has been reviewed by Pitzer (1.) and by Pyykko (Z ). The results presented here are based on the relativistic Hartree-Fock-Slater method due to Snijders and Baerends (A), augmented in some cases by the recently proposed density functional method by Becke ( ). Our analysis will build on previous studies ( ) due to Ziegler,Snijders and Baerends. 

To elucidate the nature of chemical bonding in metal carbides with the NaCl structure, the valence electronic states for TiC and UC have been calculated using the discrete-variational (DV) Xa method. Since relativistic effects on chemical bonding of compounds containing uranium atom become significant, the relativistic Hamiltonian, i.e., the DV-Dirac-Slater method, was used for UC. The results... 

We used the DV Hartree-Fock-Slater method for TiC, while for UC we used the DV Dirac-Slater (DV-DS) method taking fully relativistic effects into account. The basis functions used were ls-2p for C atom, ls-4p for Ti atom, and ls-7p for U atom. The bond nature of TiC and UC compounds were studied by Mulliken population analysis [6,7]. The details of the nonrelativistic and relativistic DV-Xa molecular orbital methods have been described elsewhere [7,8,9]. 

The experimental XANES spectrum has been reported by Li et al. [13] as shown in Fig 7, where the horizontal scale was calibrated by the data obtained by O Brien et al. [28]. As in the case of a-A Oa, the splitting of peak A is attributable to the spin orbit splitting. The calculated splitting of 2p orbital for a free Si atom using the Dirac-Fock-Slater method is 0.66 eV, which agrees well with the experimental splitting (0.6 eV). 

Hartree-Fock-Slater method (HFS). In this method the inhomc eneous parts of the equations used in the Hartree-Fock method are approximated by a local... 

Relativistic molecular orbital calculations have been performed for the study of the atomic-number dependence of the relativistic effects on chemical bonding by examining the hexafluorides XFg (X=S, Se, Mo, Ru, Rh, Te, W, Re, Os, hr, Pt, U, Np, Pu) and diatomic molecules (CuH, AgH, AuH), using the discrete-variational Dirac-Slater and Hartree-Fock-Slater methods. The conclusions obtained in the present work are sununarized. 

It seems worthwhile to examine critically this transcription of the Slater method into the standard absolute reaction rate theory. In the simple unimolecular bond break, it does appear reasonable that the coordinate q between the tvfo atoms A and B must reach and go beyond a critical extension q0 in order that decomposition takes place. In Slater s calculations account is taken of the different energies involved in stretching q to q0. In regarding q as the mode of decomposition in the transition state method, one must, however, first look at the potential energy surface. The decomposition path involves passage over the lowest possible barrier between reactants and products. It does not seem reasonable to assume that this path necessarily only involves motion of the atoms A and B at the activated complex. Possibly, a more reasonable a priori formulation in a simple decomposition process would be to choose q as the coordinate which tears the two decomposition fragments apart. Such a coordinate would lead roughly to the relation... 

THE SOLUTION OF THE THREE ELECTRON PROBLEM USING SLATER METHOD... 

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