TY - JOUR
T1 - The electric dipole moments of propynal in the electronic states S0, S1 and T1. An ab initio calculation
AU - Nonella, M.
AU - Ha, T. K.
AU - Lischka, H.
AU - Huber, J. Robert
PY - 1988/5/11
Y1 - 1988/5/11
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=4243361150&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(88)87293-2
DO - 10.1016/0009-2614(88)87293-2
M3 - Article
AN - SCOPUS:4243361150
SN - 0009-2614
VL - 144
SP - 445
EP - 449
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -