C80, C86, C88: Semiempirical and ab initio SCF calculations

Zdeněk Slanina; Shyi Long Lee; Ludwik Adamowicz

doi:10.1002/(SICI)1097-461X(1997)63:2<529::AID-QUA22>3.0.CO;2-1

C₈₀, C₈₆, C₈₈: Semiempirical and ab initio SCF calculations

Zdeněk Slanina
, Shyi Long Lee
, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

Abstract

Three complete sels of the isolated-pentagon-rule fullerene isomers are considered-C₈₀ (7 species), C₈₆ (19 species), and C₈₈ (35 species). The interisomerk separation energetics is essentially similar at semiempirical (AMI, SAM1) and ab initio (HF/STO-3G, HF/3-21G, HF/4-31G) levels. For the C₀ set, the HF/4-31G computations explain why the lowest-energy isomer is not experimentally observed. The computations also agree with observations on C₈₆ and C₈₈.

Original language	English (US)
Pages (from-to)	529-535
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	63
Issue number	2
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1997)63:2<529::AID-QUA22>3.0.CO;2-1
State	Published - 1997

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/(SICI)1097-461X(1997)63:2<529::AID-QUA22>3.0.CO;2-1

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title = "C80, C86, C88: Semiempirical and ab initio SCF calculations",

abstract = "Three complete sels of the isolated-pentagon-rule fullerene isomers are considered-C80 (7 species), C86 (19 species), and C88 (35 species). The interisomerk separation energetics is essentially similar at semiempirical (AMI, SAM1) and ab initio (HF/STO-3G, HF/3-21G, HF/4-31G) levels. For the C0 set, the HF/4-31G computations explain why the lowest-energy isomer is not experimentally observed. The computations also agree with observations on C86 and C88.",

author = "Zden{\v e}k Slanina and Lee, \{Shyi Long\} and Ludwik Adamowicz",

year = "1997",

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T2 - Semiempirical and ab initio SCF calculations

AU - Slanina, Zdeněk

AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

PY - 1997

Y1 - 1997

N2 - Three complete sels of the isolated-pentagon-rule fullerene isomers are considered-C80 (7 species), C86 (19 species), and C88 (35 species). The interisomerk separation energetics is essentially similar at semiempirical (AMI, SAM1) and ab initio (HF/STO-3G, HF/3-21G, HF/4-31G) levels. For the C0 set, the HF/4-31G computations explain why the lowest-energy isomer is not experimentally observed. The computations also agree with observations on C86 and C88.

AB - Three complete sels of the isolated-pentagon-rule fullerene isomers are considered-C80 (7 species), C86 (19 species), and C88 (35 species). The interisomerk separation energetics is essentially similar at semiempirical (AMI, SAM1) and ab initio (HF/STO-3G, HF/3-21G, HF/4-31G) levels. For the C0 set, the HF/4-31G computations explain why the lowest-energy isomer is not experimentally observed. The computations also agree with observations on C86 and C88.

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

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ER -

C₈₀, C₈₆, C₈₈: Semiempirical and ab initio SCF calculations

Abstract

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