Literature DB >> 17042600

Counterpoise corrected geometries of hydrated complexes.

Anna L Garden1, Joseph R Lane, Henrik G Kjaergaard.   

Abstract

We have calculated the equilibrium geometries of the hydrated complexes, H2O.CO2, H2O.CS2,H2O.OCS, H2O.SO2, and H2O.SO3, in the electronic ground state. We have used the coupled cluster with singles, doubles, and perturbative triples ab initio method with a correlation consistent augmented triple-zeta basis set. We find that a counterpoise corrected optimization scheme is important for an accurate description of the geometries. These high level ab initio calculated geometries are of comparable quality to those obtained experimentally.

Entities:  

Year:  2006        PMID: 17042600     DOI: 10.1063/1.2357932

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Ring-Size Effects on the Stability and Spectral Shifts of Hydrogen Bonded Cyclic Ethers Complexes.

Authors:  Shanshan Tang; Narcisse T Tsona; Lin Du
Journal:  Sci Rep       Date:  2018-01-24       Impact factor: 4.379

  1 in total

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