𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effective core potential study of transition metal and lanthanide catalyzed hydrogen exchange

✍ Scribed by Thomas R. Cundari; Walter J. Stevens; Shaun O. Sommerer

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
811 KB
Volume
178
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

ChemInform Abstract: Modeling Intermolec
ChemInform Abstract: Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study.
✍ Thomas R. Cundari; Henry A. Kurtz; Tie Zhou πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons βš– 25 KB πŸ‘ 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a β€œFull Text” option. The original article is trackable v

Effects of transition metals on hydrogen
Effects of transition metals on hydrogen transfer and exchange in catalytic oligomerization of butadiene
✍ Sei Otsuka; K. Taketomi πŸ“‚ Article πŸ“… 1966 πŸ› Elsevier Science 🌐 English βš– 511 KB

Linear oligomerization of three deuterium isomers of butadiene (C4H6, C4H2D4, C,D6) was effected by C02(CO)s-A1Eta (I) and C0(C3H5)3, and cyclo-oligomerization of C4H6 by Ni(CO)4-AIEt3 (II) and Ni(C3Hs)2. Isotopic isomers of 3-methyl-l,4,6-heptatriene(MHT) were obtained; NMR studies indicated that o

A relativistic effective core potential
A relativistic effective core potential ab initio study of molecular geometries and vibrational frequencies of lanthanide trihalides LnX3 (Ln = Gd, Lu; X = F, Cl)
✍ Giuseppe Lanza; Ignazio L. FragalΓ  πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 467 KB

The equilibrium geometries and harmonic vibrational frequencies of some lanthanide trihalides LnX 3 (Ln ~ Gd, Lu; X -= F, CI) have been investigated using ab initio relativistic effective core potential Hartree-Fock, complete active space multiconfigurationai self-consistent field and second-order M

Numerical study of the exchange effects
Numerical study of the exchange effects in the valence and core energy bands of the metallic lithium chain
✍ I. Flamant; J. Delhalle; J. G. Fripiat πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 209 KB

Minimal basis-set STO-3G calculations on the infinite metallic chain of Ž . lithium atoms, -Li-, performed within the Fourier space-restricted Hartree᎐Fock x Ž . approach FS-RHF , are reported to illustrate that the Fourier representation method, in which all lattice summations are accurately carri

Calculation of ligand NMR chemical shift
Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory
✍ Martin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 476 KB

A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro