The electric dipole moments of propynal in the electronic states S0, S1 and T1. An ab initio calculation

M. Nonella, T. K. Ha, H. Lischka, J. Robert Huber

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

A single-reference CI calculation was carried out on the planar molecule propynal, HCCCHO, to examine the electric dipole moment μ in the three lowest electronic states. Following a complete geometry optimization, the transition energies and the dipole moments (|μ|, μa and μb) were calculated. The results are discussed in the light of recent measurements by microwave and quantum-beat spectroscopy.

Original languageEnglish
Pages (from-to)445-449
Number of pages5
JournalChemical Physics Letters
Volume144
Issue number5-6
DOIs
StatePublished - May 11 1988

Fingerprint Dive into the research topics of 'The electric dipole moments of propynal in the electronic states S<sub>0</sub>, S<sub>1</sub> and T<sub>1</sub>. An ab initio calculation'. Together they form a unique fingerprint.

Cite this