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Calculated band profiles of the OH-stretching transitions in water dimer
- Source :
- Garden, A L, Halonen, L & Kjærgaard, H G 2008, ' Calculated band profiles of the OH-stretching transitions in water dimer ', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 112, no. 32, pp. 7439-7447 .
- Publication Year :
- 2008
-
Abstract
- We have calculated the band profiles of the OH-stretching fundamental and overtone transitions in the proton donor unit of the water dimer complex. We have used a local mode Hamiltonian that includes both OH-stretching and OO-stretching motion but separates these adiabatically. The variation of OH-stretching frequency and anharmonicity with OO displacement from equilibrium contributes to the effective OO-stretching potentials for each OH-stretching state. The resulting OO-stretching energy levels and wave functions are used to simulate the vibrational profile of each OH-stretching transition. The coupled cluster with singles, doubles, and perturbative triples ab initio method with an augmented triple-zeta correlation consistent basis set has been used to obtain the necessary parameters, potentials, and dipole moment functions. We find that the OO-stretching transitions associated with a given hydrogen bonded OH-stretching transition are spread significantly and this spread increases with overtone. The spread is minor for the free OH-stretching transition. The inclusion of the OO-stretching mode has a limited effect on the overall OH-stretching band intensity.
- Subjects :
- Quantitative Biology::Biomolecules
Water dimer
010304 chemical physics
Chemistry
Overtone
Anharmonicity
Ab initio
Overtone band
010402 general chemistry
01 natural sciences
0104 chemical sciences
Dipole
Coupled cluster
0103 physical sciences
Physical and Theoretical Chemistry
Atomic physics
Basis set
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Garden, A L, Halonen, L & Kjærgaard, H G 2008, ' Calculated band profiles of the OH-stretching transitions in water dimer ', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 112, no. 32, pp. 7439-7447 .
- Accession number :
- edsair.doi.dedup.....040f25f96e8492190d6cb3c74a81b468