A theoretical overview of adiabatic proton transfer to HCCH in the 1Σg+ ground and 1,3Au excited states

Peter S. Martin, Keith Yates, I. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

RHF-SCF 3-21G calculations are reported for the 1Σg+, 1,3B2, 1,3Bu, 1,3A2 and 1,3Au states of HCCH and the 1A1 and 1,3A″ states of the classical C2H3+: the equilibrium electronic structure is qualitatively described in terms of Lewis/Resonance illustrations. The calculated proton affinities suggest that 1Au and 3Au are of greatly enhanced basicity relative to 1Σg+. Critical comparison is made with available theoretical and experimental results.

Original languageEnglish
Pages (from-to)356-363
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume165
Issue number3-4
DOIs
Publication statusPublished - 1988

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Proton transfer
Alkalinity
Excited states
Electronic structure
self consistent fields
affinity
Protons
electronic structure
protons
excitation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

A theoretical overview of adiabatic proton transfer to HCCH in the 1Σg+ ground and 1,3Au excited states. / Martin, Peter S.; Yates, Keith; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 165, No. 3-4, 1988, p. 356-363.

Research output: Contribution to journalArticle

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