✦ LIBER ✦

Effective core potential calculations using frozen orbitals. Applications to transition metals

✍ Scribed by Lars G.M. Pettersson; Ulf Wahlgren; Odd Gropen

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 778 KB
Volume: 80
Category: Article
ISSN: 0301-0104
DOI: 10.1016/0301-0104(83)85164-7

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Effective core potential calculations on

Effective core potential calculations on small molecules containing transition metal atoms

✍ O. Gropen; U. Wahlgren; L. Pettersson 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 515 KB

On the use of common effective core pote

On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls

✍ Christoph van Wüllen 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 456 KB 👁 2 views

The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,

Direct calculation of core-electron ioni

Direct calculation of core-electron ionization and relaxation energies using transition potentials. Applications to boron compounds

✍ H. Siegbahn; R. Medeiros; O. Goscinski 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 899 KB

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 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 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

Calculation of vertical ionization poten

Calculation of vertical ionization potentials of chloroketene and dichloroketene by perturbation corrections to koopmans' theorem using an effective core potential

✍ Stephen R. Langhoff; Delano P. Chong 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 335 KB

The relatively economical procedure of the combined USC of effective core potentials and perturbation corrections to Koopmans' theorem has been applied to chloroketene and dichloroketene. A clearcut assignment of all the bands in the He1 photoelectron spectra is established.

Calculations of the Auger transition rat

Calculations of the Auger transition rates in molecules. I. Effect of the nonspherical potential: Application to CH4

✍ M. Higashi; E. Hiroike; T. Nakajima 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 494 KB