W
Walter Ravenek
Researcher at VU University Amsterdam
Publications - 5
Citations - 513
Walter Ravenek is an academic researcher from VU University Amsterdam. The author has contributed to research in topics: Hartree–Fock method & Bond energy. The author has an hindex of 4, co-authored 5 publications receiving 510 citations.
Papers
More filters
Journal ArticleDOI
Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach
TL;DR: A quasi-relativistic method, in which the valence density is optimized with respect to the first-order relativistic Hamiltonian, has been evaluated by calculations on systems containing heavy elements including third-row transition metals and actinides as mentioned in this paper.
Journal ArticleDOI
Calculation of harmonic frequencies and harmonic force fields by the hartree‐fock‐slater method
TL;DR: In this article, Hartree-Fock-Slater (HFS) calculations on harmonic frequencies and force constants of H2O, H2S, NH3, PH3, CH4, SiH4, and C2H4 were presented.
Journal ArticleDOI
A theoretical study of metal—ligand bond strengths (ML: L = OH, OCH3, SH, NH2, PH2, CH3, SiH3, CN and H) in the early transition metal systems Cl3ML (M = Ti, Zr and Hf) and late transition metal systems LCo(CO)4
TL;DR: In this paper, the strength of metal ligand bonds in early and late transition metal systems was analyzed in terms of electronic and steric factors, and the order of the D (TiL) bond strength was calculated to be O(453) > OCH 3 (427) > CN(410) > NH 2 (365) > SH(283) > CH 3 (268) > H(251) > SiH 3 (211) > PH 2 (191) >
Journal ArticleDOI
Theoretical study on the difference in the relative strengths of metal-hydrogen and metal-methyl bonds in complexes of early transition metals and complexes of middle to late transition metals
Book ChapterDOI
Vectorization of Large Quantum Chemical Programs: Methods and Illustrations
TL;DR: The results from calculations using the one-electron model serve as a starting point for more refined calculations of the electronic wave function, in which the effect of electron correlation is taken into account.