CNDO bonding parameters in transition metal atoms
TLDR
In this article, the method of calculating CNDO bonding parameters for transition metal atoms was extended to transition metal ions, and the results were compared with those obtained by conventional cNDO-MO calculation.Abstract:
The method of calculating CNDO bonding parameters developed recently is extended to transition metal atoms. It is shown that one of the approximations introduced earlier can also be deduced by a more complete treatment of the imbalance problem in CNDO-MO theory. The conventionally calibrated bonding parameters indirectly incorporate important contributions from two-particle interactions. The parameters developed are used to compute the coefficients of metal-to-ligand transfer of spin in many hexafluro metallate ions of transition metals. The results are compared with those obtained by conventional CNDO-MO calculation. Comparison of the computed bonding parameters with other available values is also made.read more
Citations
More filters
Journal ArticleDOI
Application of the NDDO method to transition metal compounds
Christine Nieke,Joachim Reinhold +1 more
TL;DR: In this paper, the NDDO method has been extended to include elements with-orbitals and a parametrization for the first-row transition metals is given, which has been worked out to describe structural properties of transition metal complexes.
Journal ArticleDOI
Semiempirical molecular orbital calculations on octahedral aquo complexes of transition metal ions: σ-donor ability of water
TL;DR: In this paper, a comparative analysis on the strength of binding of a series of transition metal ions to a water molecule using CNDO type MO theory was carried out, and the energy properties of metal-ligand bonds in aquo and amine complexes were analyzed.
An average fock operator technique of approximate open-shell LCAO-MO-SCF calculation
TL;DR: In this paper, the exchange part of the usual Hartree-Fock potential in UHF theory is suitablyaveraged to construct an average one-electron model Hamiltonian which generates a set of spin-restricted oneelectron orbitals in a self-consistent manner.
References
More filters
Journal ArticleDOI
Atomic Screening Constants from SCF Functions
E. Clementi,D. L. Raimondi +1 more
TL;DR: In this article, the selfconsistent field function for atoms with 2 to 36 electrons is computed with a minimal basis set of Slater-type orbitals, and the orbital exponent of the atomic orbitals are optimized as to ensure the energy minimum.
Journal ArticleDOI
Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures
TL;DR: In this paper, a general discussion of approximate methods for obtaining selfconsistent molecular orbitals for all valence electrons of large molecules is presented, and two schemes are found which are invariant to transformations among atomic orbitals on a given atom.
Journal ArticleDOI
Electronic Structure and Spectra of Some Nitrogen Heterocycles
Kitisuke Nishimoto,Noboru Mataga +1 more
Journal ArticleDOI
Single Determinant Wave Functions
A. T. Amos,G. G. Hall +1 more
TL;DR: In this article, the theory of wave functions which have the form of a single determinant, but without the restriction to doubly occupied orbitals, is developed in general terms.
Related Papers (5)
A density functional study of bonding of water to copper and nickel atoms
Carlo Adamo,Francesco Lelj +1 more