𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electronic structure of endohedral Y@C82; an ab initio Hartree-Fock investigation

✍ Scribed by Joachim Schulte; Michael C. Böhm; Klaus-Peter Dinse

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
571 KB
Volume
259
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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 6-6 bond connecting two pentagons. The calculated minimum is explained by the pocket structure of the C82 cage and the high acceptor capability of fullerene pentagons. We have employed a Hartree-Fock ab initio approach defined by a split-valence 3-21G double zeta basis to search for the optimized position of Y embedded in a C82 shell of C2 symmetry. The present computational results are compared with experimental data and findings of other quantum chemical calculations.

📜 SIMILAR VOLUMES

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

Vibrational versus electronic first hype
Vibrational versus electronic first hyperpolarizabilities of mono- and disubstituted benzenes: An ab initio coupled Hartree–Fock investigation
✍ Benoît Champagne 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB

Hartree᎐Fock 6-31G level by using coupled Hartree᎐Fock and the double harmonic v Ž . e Ž . oscillator approximations, respectively. Although the ␤ 0 r␤ 0 ratio is slightly larger Ž . than unity and rather constant with respect to the substituent s , it turns out, for the e Ž . monosubstituted compo

An ab initio embedded-cluster approach t
An ab initio embedded-cluster approach to electronic structure calculations on perfect solids: a Hartree-Fock study of lithium hydride
✍ Alok Shukla; Michael Dolg; Hermann Stoll; Peter Fulde 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 409 KB

An ab initio embedded-cluster approach to electronic structure calculations on crystalline solids, within the framework of the linear combination of atomic orbitals method, is presented. The solid is modelled as a central cluster embedded in the field created by its environment (rest of the infinite

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