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

43 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

Access to Document

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

Cite this

@article{aa964e997db2437285e1218786c09bac,

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",

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

language = "English (US)",

volume = "63",

pages = "529--535",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley & Sons Inc.",

number = "2",

}

TY - JOUR

T1 - C80, C86, C88

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.

UR - http://www.scopus.com/inward/record.url?scp=0001559628&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001559628&partnerID=8YFLogxK

U2 - 10.1002/(SICI)1097-461X(1997)63:2<529::AID-QUA22>3.0.CO;2-1

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

M3 - Article

AN - SCOPUS:0001559628

SN - 0020-7608

VL - 63

SP - 529

EP - 535

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this