𝔖 Bobbio Scriptorium
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C80, C86, C88: Semiempirical and ab initio SCF calculations

✍ Scribed by Zdeněk Slanina; Shyi-Long Lee; Ludwik Adamowicz

Book ID
101255298
Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
204 KB
Volume
63
Category
Article
ISSN
0020-7608

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✦ Synopsis

Three complete sets of the isolated-pentagon-rule fullerene isomers are Ž . Ž . Ž . considered-C 7 species , C 19 species , and C 35 species . The interisomeric 80 86 88

Ž . separation energetics is essentially similar at semiempirical AM1, SAM1 and ab initio Ž . HFrSTO-3G, HFr3-21G, HFr4-31G levels. For the C set, the HFr4-31G computations 80 explain why the lowest-energy isomer is not experimentally observed. The computations also agree with observations on C and C .

📜 SIMILAR VOLUMES

C3O: ab initio calculations and matrix I
C3O: ab initio calculations and matrix IR spectra
✍ Peter Botschwina; Hans Peter Reisenauer 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 474 KB

The equilibrium geometry of linear CXO has been calculated with high precision ( ~0.0005 8, accuracy) by combining experimental ground-state rotational constants and theoretical vibration-rotation coupling constants. The results are R,,( C,-C,) = 1.27 I7 A, R2e(C2-C3) = 1.2965 A and R,,(C3-0) = 1.14