화학공학소재연구정보센터
Chemical Physics Letters, Vol.349, No.5-6, 562-570, 2001
Vibrational spectrum of the formic acid dimer in the OH stretch region. A model 3D study
The vibrational spectrum of the formic acid dimer in the OH stretch region is calculated by solving a 3D vibrational Schrodinger equation and employing an electronic potential and dipole moment calculated at the MP2 level of theory. Two Raman-active bands of the symmetric OH stretch fundamental are located around 2600 cm(-1): the gap between them (similar to 300 cm(-1)) is caused by concerted proton tunneling. IR-active bands around 3100 cm(-1) are assigned to the antisymmetrie OH stretch fundamental. its first overtone and mo complex transitions. The calculated HID isotope effect on the intensity of the antisymmetric OH fundamental is 1.92.