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Theoretical study of water clusters. II. Hexamer

✍ Scribed by P.N. Krishnan; James O. Jensen; Luke A. Burke

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
537 KB
Volume
217
Category
Article
ISSN
0009-2614

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✦ Synopsis

Three water hexamer structures found with a 3-2 1G basis set molecular orbital optimization method were explored with the HF//6-3 1 lG* and HF/6-3 1 lG** 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/6-3 1 lG* and MP2/6-3 1 lG* methods.

πŸ“œ SIMILAR VOLUMES

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