화학공학소재연구정보센터
Chemical Physics Letters, Vol.639, 275-282, 2015
Accurate 12D dipole moment surfaces of ethylene
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%. (C) 2015 Elsevier B.V. All rights reserved.