DODS natural-orbital CI (DODS-NO CI) approach to the excited states of unstable molecules: twisted substituted ethyelenes

K. Yamaguchi, Satoshi Yabushita, O. Minokawa, T. Fueno

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The electronic structures of the excited states of a few substituted ethylenes in the planar and perpendicularly twisted forms were investigated by the RHF CI and DODS-NO CI methods in the INDO approximation. It was found that the latter methods provides reasonable descriptions of the lower-lying excited states of both conformations. The limited DODS-NO CI method thus seems to be reliable enough for thereotical investigations of the excited states of unstable molecules.

Original languageEnglish
Pages (from-to)303-307
Number of pages5
JournalChemical Physics Letters
Volume59
Issue number2
DOIs
Publication statusPublished - 1978 Nov 15
Externally publishedYes

Fingerprint

Excited states
orbitals
Molecules
Ethylenes
excitation
molecules
Electronic structure
Conformations
ethylene
electronic structure
approximation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

DODS natural-orbital CI (DODS-NO CI) approach to the excited states of unstable molecules : twisted substituted ethyelenes. / Yamaguchi, K.; Yabushita, Satoshi; Minokawa, O.; Fueno, T.

In: Chemical Physics Letters, Vol. 59, No. 2, 15.11.1978, p. 303-307.

Research output: Contribution to journalArticle

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