𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

✍ Scribed by Gustavo E. Scuseria

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
441 KB
Volume
180
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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 carbon atoms that give rise to a central band of five hexagons composed of aromatic C-C bonds. The calculated ionization potential of CT0 (7.6 eV) is in excellent agreement with recent experimental measurements.

📜 SIMILAR VOLUMES

An ab initio Hartree—Fock study of silve
An ab initio Hartree—Fock study of silver chloride
✍ E. Aprà; E. Stefanovich; R. Dovesi; C. Roetti 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 607 KB

The electronic structure of crystalline silver chloride has been studied with the ab initio Bartree-Fock program CRYSTAL. Pseudopotentials have been used for describing core electrons. The total energy versus lattice parameter curve was calculated in order to optimize the equilibrium geometry and fo

Electronic structure of endohedral Y@C82
Electronic structure of endohedral Y@C82; an ab initio Hartree-Fock investigation
✍ Joachim Schulte; Michael C. Böhm; Klaus-Peter Dinse 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 571 KB

Parts of the potential energy surface of endohedral Y@C82 have been studied in a three-dimensional configuration space confined to the spatial degrees of freedom of Y. The optimized position of the endohedral atom is strongly off-center and corresponds to a pyracylene topology with Y located above a

The equilibrium structures of giant full
The equilibrium structures of giant fullerenes: faceted or spherical shape? An ab initio Hartree-Fock study of icosahedral C240 and C540
✍ Gustavo E. Scuseria 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 385 KB

Ab initio self-consistent field (SCF) Hartree-Fock (HF) geometry optimizations employing minimal basis indicate the existence of a single, faceted polyhedral equilibrium structure in the potential energy surface of C24 o and C54 o. These results are in contrast with recent divide-and-conquer density

The equilibrium structure of methyl pseu
The equilibrium structure of methyl pseudohalides: an ab initio study
✍ Tibor Pasinszki; Tamás Veszprémi; Miklós Fehér 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 508 KB

Ab initio calculations have been carried out on the molecules CH,NCX and CH,XCN (X=0, S and Se). It was found that these molecules all have a bent equilibrium structure. The relatively more rigid CH,XCN molecules can be sufficiently well described by small basis set Hartree-Fock calculations. The ac