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

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)574-579
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume77
Issue number2
DOIs
StatePublished - 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

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