𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the geometrical structure and UV spectrum of the truncated icosahedral C60, molecule

✍ Scribed by I. László; L. Udvardi

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
358 KB
Volume
136
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The PPP CI molecular-orbital theory for three-dimensional systems has been applied to study the UV spectrum of the truncated icosahedral CeO molecule. We have found that only the one-electron transitions to T,, symmetry (4.2270,4.7498 and 6.5182 eV) have oscillator strengths different from zero. Using a bond-order-bond-length relation in SCF iteration connected to the PPP method, we have obtained two kinds of bond lengths r, = 1.439 A and rz = 1.398 A, which correspond to the edges of the regular pentagon and the edge of a hexagon not lying on a pentagon,

📜 SIMILAR VOLUMES

On electronic states and bond lengths of
On electronic states and bond lengths of the truncated icosahedral C60 molecule
✍ Masa-aki Ozaki; Akira Taahashi 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 268 KB

The electronic states and the bond lengths of the truncated icosahedral C,, molecule have been calculated by the Htickel and Coulson-Golebiewski self-consistent Htickel methods. C,, has a stable closed shell with a rather big energy gap ( = 0.847 p) between the HOMO and the LUMO. We have obtained tw

Electronic structure of the truncated-ic
Electronic structure of the truncated-icosahedral C60 cluster
✍ Sashi Satpathy 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 515 KB

The electronic structure of the truncated-icosahedral Cbo cluster ("footballene") is theoretically examined by performing a linear muffin-tin orbitals (LMTO) calculation.

Electronic structures of the icosahedral
Electronic structures of the icosahedral C60H60 and C60F60 molecules
✍ Jerzy Cioslowski 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 411 KB

Electronic structures of the icosahedral C&H,,, hydrocarbon and its perfhroro analog, C6nF6,,, are examined at the HF/4-31G and HF/6-3 lG\*\* levels. The calculated C-C bond lengths are as large as 1.57 A in C63Hb0 and 1.63 A in CbDF60. The bond lengthening is attributed to the H-H and F-F steric in

AB initio studies on the thermodynamic s
AB initio studies on the thermodynamic stability of the icosahedral C60 molecule “buckminsterfullerene”
✍ Hans Peter Lüthi; Jan Almlöf 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 364 KB

Large scale Hartree-Fock calculations were performed to estimate the thermodynamic stability of the recently proposed spheroidal C,, molecule ("Buckminsterfullerene") relative to a sixty-atom single sheet of graphite. The molecular geometry as well as the ionization potential and electron affinity o

The spectrum and structure of the C4 mol
The spectrum and structure of the C4 molecule
✍ Martin A. Nygren; Lars G.M. Pettersson 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 257 KB

The lowest dipole-allowed transitions in the rhombic structure of the C4 molecule have been computed using multireference internally contracted ACPF methods and basis sets including f functions. The lowest transition (~B~u-lAg) accessible by dye-laser is predicted around 16000 cm-~. The linear 3E~-s