Accurate 12D dipole moment surfaces of ethylene

Thibault Delahaye, Andrei V. Nikitin, Michael Rey, Péter G. Szalay, Vladimir G. Tyuterev

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Accurate ab initio full-dimensional dipole moment surfaces of ethylene are computed using coupled-cluster approach and its explicitly correlated counterpart CCSD(T)-F12 combined respectively with cc-pVQZ and cc-pVTZ-F12 basis sets. Their analytical representations are provided through 4th order normal mode expansions. First-principles prediction of the line intensities using variational method up to J = 30 are in excellent agreement with the experimental data in the range of 0-3200 cm-1. Errors of 0.25-6.75% in integrated intensities for fundamental bands are comparable with experimental uncertainties. Overall calculated C2H4 opacity in 600-3300 cm-1 range agrees with experimental determination better than to 0.5%.

Original languageEnglish
Pages (from-to)275-282
Number of pages8
JournalChemical Physics Letters
Volume639
DOIs
Publication statusPublished - Oct 16 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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