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Quantum Calculations of Vibrational Energies of H 3 O 2- on an ab Initio Potential

✍ Scribed by Huang, Xinchuan; Braams, Bastiaan J.; Carter, Stuart; Bowman, Joel M.


Book ID
126436040
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
50 KB
Volume
126
Category
Article
ISSN
0002-7863

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Exact vibrational energies of non-rotati
✍ Joel M. Bowman; Andrzej Wierzbicki; Jose ZΓΊΓ±iga πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 470 KB

Variationally exact vibrational energies are reported for non-rotating Hz0 and DzO using the recent CCSDT-1 ab initio potential of Bartlett, Cole, Purvis, Ermler, Hsieh and Shavitt as tit to an SPF quartic force field by Ermler. Twenty vibrational states are calculated for H20 and D20 and compared w