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ABSTRACT:
SUBMITTER: Dunn ME
PROVIDER: S-EPMC2548414 | biostudies-literature | 2006 Jan
REPOSITORIES: biostudies-literature
Dunn Meghan E ME Evans Timothy M TM Kirschner Karl N KN Shields George C GC
The journal of physical chemistry. A 20060101 1
Accurate anharmonic experimental vibrational frequencies for water clusters consisting of 2-5 water molecules have been predicted on the basis of comparing different methods with MP2/aug-cc-pVTZ calculated and experimental anharmonic frequencies. The combination of using HF/6-31G* scaled frequencies for intramolecular modes and anharmonic frequencies for intermolecular modes gives excellent agreement with experiment for the water dimer and trimer and are as good as the expensive anharmonic MP2 c ...[more]