Theoretical study of water clusters. II. Hexamer

Three water hexamer structures found with a 3–21G basis set molecular orbital optimization method were explored with the HF//6–311G* and HF/6–311G** basis sets. Thermodynamic quantities and IR and Raman spectra were calculated. With the larger basis set the differences in electronic energy, enthalpy...

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Bibliographic Details
Published inChemical physics letters Vol. 217; no. 3; pp. 311 - 318
Main Authors Krishnan, P.N., Jensen, James O., Burke, Luke A.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 1994
Elsevier Science
Subjects
Atomic and molecular clusters
Atomic and molecular physics
Exact sciences and technology
Physics
Studies of special atoms, molecules and their ions; clusters
Water
Raman spectra
Inorganic compounds
Molecular clusters
Theoretical study
Hartree-Fock method
Electron correlation
Infrared spectra
Isomers
Bond lengths
Oligomers
Molecular orbital method
Energy
Thermodynamic properties
Moller Plesset partition
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Summary:Three water hexamer structures found with a 3–21G basis set molecular orbital optimization method were explored with the HF//6–311G* and HF/6–311G** basis sets. Thermodynamic quantities and IR and Raman spectra were calculated. With the larger basis set the differences in electronic energy, enthalpy, free energy and entropy between the chair form and the boat (prism) forms are 1.08 (−0.84), 0.96 (−0.84), 0.14 (3.67) kcal/mol, and 2.77 (−13.21) cal/mol K. Calculations were also carried out for the ring and isosceles bipyramid configurations of the pentamer using the HF/6–311G* and MP2/6–311G* methods.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)E1370-V