𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical Study of Hydroxide Ion-Water Clusters

✍ Scribed by Xantheas, Sotiris S.


Book ID
111967778
Publisher
American Chemical Society
Year
1995
Tongue
English
Weight
947 KB
Volume
117
Category
Article
ISSN
0002-7863

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Theoretical study of water clusters: non
✍ James O. Jensen; Pallassana N. Krishnan; Luke A. Burke πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 495 KB
Theoretical study of water clusters: Hep
✍ James O. Jensen; P.N. Krishnan; Luke A. Burke πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 428 KB

Seven structures of the (H20) 7 are examined. Calculations were carried out with a Hartree-Fock wavefunction using the 6-311G \*, and 6-311G \* " basis sets. SCF force constants were calculated with both basis sets and the information used to generate thermodynamic data. The enthalpies, entropies, a

Theoretical study of water clusters. I.
✍ Luke A. Burke; James O. Jensen; Janet L. Jensen; P.N. Krishnan πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 337 KB

Five structures of the (H\*O) 5 arc examined. The ring structure of ( H20)) is compared with four trigonal bipyramid structures. Calculations were carried out with a Hartree-Fock wavefunction using 3-2 IG, 6-3 11 G\*, and 6-3 11 G" basis sets. SCF force constants were calculated with the larger basi

Theoretical study of water clusters. II.
✍ P.N. Krishnan; James O. Jensen; Luke A. Burke πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 537 KB

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,