Journal article
High level coupled cluster determination of the structure, frequencies, and heat of formation of water
The Journal of chemical physics, Vol.131(15), pp.154306-154306-10
10/21/2009
Handle:
https://hdl.handle.net/2376/110855
PMID: 20568863
Abstract
The molecular structure, harmonic and anharmonic frequencies and atomization energy of the water monomer have been re-examined with high level electronic structure methods. We estimate the uncertainties in our final, best values as SigmaD(e)+/-0.09 kcal/mol, r(e)(OH)+/-0.000 05 A, [measured angle]HOH+/-0.007 degrees, (omega(i),nu(i))+/-0.2 cm(-1) (stretches), and +/-0.3 cm(-1) (bend). These findings serve as a useful benchmark for more approximate techniques, and a careful breakdown of the component pieces illustrates some of the difficulties encountered in trying to achieve tightly converged properties.
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Details
- Title
- High level coupled cluster determination of the structure, frequencies, and heat of formation of water
- Creators
- David Feller - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA. dfeller@owt.comKirk A Peterson
- Publication Details
- The Journal of chemical physics, Vol.131(15), pp.154306-154306-10
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900546914201842
- Language
- English
- Resource Type
- Journal article