Nonlinear Optical Study of the Five IPR Isomers of C78 Generated by Capping C72 through C6

Rama K. Mishra; Ying Ting Lin; Shyi Long Lee

doi:10.1002/(SICI)1097-461X(2000)77:2<574::AID-QUA9>3.0.CO;2-9

Nonlinear Optical Study of the Five IPR Isomers of C₇₈ Generated by Capping C₇₂ through C₆

Rama K. Mishra, Ying Ting Lin, Shyi Long Lee^*

^*Corresponding author for this work

Biochemistry and Molecular Genetics

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

1 Scopus citations

Abstract

An excellent connection exists between pyramidalized angles ((Θ_p)) and the static third-order polarizability (γ) for the five C₇₈ isolated pentagon rule (IPR) isomers. On the other hand, the C₇₂ isomers generated on the way to constructing C₇₈ through the circumscribe algorithm are found to have a poor correlation between y and 〈Θ_p〉. However, the change in the y values from C₇₂ to C₇₈ could well be correlated with a more involved local parameter like the capped angles.

Original language	English (US)
Pages (from-to)	574-579
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	77
Issue number	2
DOIs	https://doi.org/10.1002/(SICI)1097-461X(2000)77:2<574::AID-QUA9>3.0.CO;2-9
State	Published - Mar 15 2000

Keywords

C
Pyramidalization angle
Third-order polarizability
γ

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(2000)77:2<574::AID-QUA9>3.0.CO;2-9

Cite this

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title = "Nonlinear Optical Study of the Five IPR Isomers of C78 Generated by Capping C72 through C6",

abstract = "An excellent connection exists between pyramidalized angles ((Θp)) and the static third-order polarizability (γ) for the five C78 isolated pentagon rule (IPR) isomers. On the other hand, the C72 isomers generated on the way to constructing C78 through the circumscribe algorithm are found to have a poor correlation between y and 〈Θp〉. However, the change in the y values from C72 to C78 could well be correlated with a more involved local parameter like the capped angles.",

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