Theoretical Chemistry Accounts

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About evaluation of many-center molecular integrals
Theoretical Chemistry Accounts - - 1966
Yves G. Smeyers
Studies of truncated expansions of Slater s-orbitals, in terms of associated Laguerre functions and spherical harmonics at another center, are carried out. The possibility of using such an expansion to calculate many-center molecular integrals is considered. The procedure is applied to solve three-center nuclear attraction integrals; it is shown that in some cases this expansion can provide relati... hiện toàn bộ
Bernd A. Hess (ed): Relativistic Effects in Heavy-Element Chemistry and Physics
Theoretical Chemistry Accounts - - 2003
Uzi Kaldor
Solution of the Schrödinger equation for two different molecular potentials by the Nikiforov-Uvarov method
Theoretical Chemistry Accounts - - 1998
Fevzi Büyükiliç, Harun Egˇrifes, D. Demirhan
First and second-order properties of charge-localized and Frost-localized orbitals
Theoretical Chemistry Accounts - Tập 39 Số 1 - Trang 7-16 - 1975
A. T. Amos, R.J. Crispin, R. A. Smith
Static and dynamic ionization levels of transition metal-doped zinc chalogenides
Theoretical Chemistry Accounts - Tập 125 Số 1 - Trang 23-34 - 2010
Tablero, Cesar
Transition metal (TM) impurities in semiconductors have a considerable effect on the electronic properties and on the lattice vibrations. The unfilled d shell permits the impurity atoms to exist in a variety of charge states. In this work, the static donor and acceptor ionization energies of ZnX:M, with X = S, Se, Te and M:Sc, Ti, V, Fe, Co, Ni are obtained from first principles total energy calcu... hiện toàn bộ
The electronic structure of cyclopropane, cyclopropene and diazirine an ab initio SCF-LCAO-MO study
Theoretical Chemistry Accounts - Tập 14 - Trang 281-304 - 1969
E. Kochanski, J. M. Lehn
The electronic structure of cyclopropane, cyclopropene and diazirine has been studied within the ab-initio SCF-LCAO-MO theoretical framework. The present results lead to a general bonding model for three-membered ring systems. Composition of the MO's, population analyses and electron density distribution diagrams were used to establish the nature of the bonding. The total electron density distribu... hiện toàn bộ
Convergence properties of the intermolecular force series (1/R-expansion)
Theoretical Chemistry Accounts - - 1976
Reinhart Ahlrichs
Location of saddle points and minimum energy paths by a constrained simplex optimization procedure
Theoretical Chemistry Accounts - Tập 53 - Trang 75-93 - 1979
Klaus Müller, Leo D. Brown
Two methods are proposed, one for the location of saddle points and one for the calculation of steepest-descent paths on multidimensional surfaces. Both methods are based on a constrained simplex optimization technique that avoids the evaluation of gradients or second derivative matrices. Three chemical reactions of increasing structural complexity are studied within the PRDDO SCF approximation. P... hiện toàn bộ
Contracted Gaussian-type basis functions revisited II. Atoms Na through Ar
Theoretical Chemistry Accounts - Tập 96 Số 4 - Trang 243-247 - 1997
Hiroshi Tatewaki, Toshikatsu Koga, Hiroyuki Takashima
Some remarks on the calculations of hyperfine splittings in the ESR spectra of conjugated radicals
Theoretical Chemistry Accounts - - 1972
Jan Wasilewski, Wiesław Woźnicki
Some consequences of non-orthogonality of the basic functions of LCAO approximation, on the relations used for calculations of hyperfine splittings in ESR spectra of conjugated radicals, are discussed. Special attention has been paid on the problem of transferability of the hyperfine coupling constants. The discussion is illustrated by some calculations of the hyperfine splittings for radical-ions... hiện toàn bộ
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