✦ LIBER ✦

An ab initio Hartree-Fock study of the BSi(001)2 × 1 adsorption system

✍ Scribed by MW Radny; PV Smith

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 602 KB
Volume: 46
Category: Article
ISSN: 0042-207X
DOI: 10.1016/0042-207x(94)00097-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

AB initio Hartree-Fock study of the MgO(

AB initio Hartree-Fock study of the MgO(001) surface

✍ M. Causà; R. Dovesi; C. Pisani; C. Roetti 📂 Article 📅 1986 🏛 Elsevier Science ⚖ 48 KB

The equilibrium structure of C70. An ab

The equilibrium structure of C70. An ab initio Hartree-Fock study

✍ Gustavo E. Scuseria 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 441 KB

Ab initio self-consistent field (SCF) Hartree-Fock (HF) calculations employing basis sets of double-zeta plus polanzation (dzP) quality are reported for C,,,. The DSh rugby-ball shaped equilibrium geometry, obtained via analytic energy derivatives, is reminiscent of C,, except for a ring of ten carb

An ab initio Hartree—Fock study of elect

An ab initio Hartree—Fock study of electronic and structural properties of MgH2

✍ Isabelle Baraille; Claude Pouchan; Mauro Causa; Cesare Pisani 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 643 KB

The electronic structure of CuCl: An “ab

The electronic structure of CuCl: An “ab initio” Hartree-Fock SCF-MO study of the CuCl43− cluster

✍ T.J.M. Smit; W.C. Nieuwpoort; C. Haas 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 489 KB

The electronic structure of CuCl: an ab

The electronic structure of CuCl: an ab initio Hartree-Fock SFC-Mo study of the CuCl3-4 cluster

✍ T.J.M. Smit; W.C. Nieuwpoort; C. Haas 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 229 KB

Ab initio Hartree–Fock–Slater calculatio

Ab initio Hartree–Fock–Slater calculation of Tetrathiafulvalene (TTF) and the TTF1+ and TTF2+ ions

✍ M. Trsic; W. G. Laidlaw 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 364 KB

## Abstract The electronic structures of TTF, TTF^1+^, and TTF^2+^ are described by means of an __ab initio__ Hartree–Fock–Slater procedure with a double‐zeta STO basis. Electronic and photoemission spectra, bonding, and charge distributions are discussed and compared to experiments and previous ca