The infrared vibrational intensities and polar tensors of HFCO and DFCO.
The infrared vibrational intensities of HFCO and DFCO have been calculated at the B3LYP/cc-pVTZ, MP2(FC)/6-311++G(3d,3p) and QCISD(FU)/aug-cc-pVTZ levels. All calculations predict the isotopomers to have identical intensity sums, within about 1 km mol(-1). This is in contrast with experimental intensity sum results reported in the literature. Dipole moment derivative directions calculated by the three methods are in excellent agreement for all in-plane normal coordinates. All the theoretical polar tensor elements are also in good agreement with each other having standard deviations varying between 0.003 and 0.043 e. The oxygen and fluorine atoms have negative mean derivatives (approximately -0.6 e), whereas the carbon mean derivative is very positive (approximately +1.1e) and the hydrogen one is almost zero (approximately +0.03 e). The HFCO theoretical intensity sums calculated by all three methods as well as their carbon and oxygen mean dipole moment derivatives are in good agreement with those estimated from the experimental intensities and atomic mean derivatives of H2CO and F2CO.
Departamento de Química, Universidade Federal de Paraná, 81531-970 Curitiba, PR, Brazil.
H P
HP
Martins
R L A
RL
Haiduke
R E
RE
Bruns
D002248:Carbon Monoxide / Q000737:chemistry*; D003903:Deuterium / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D014732:Vibration
D002248:Carbon Monoxide; D003903:Deuterium