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Abstract
The Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Authors (4)
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T. Wróblewski
- Akademia Pomorska w Słupsku
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K. Szerement
- Akademia Pomorska w Słupsku
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G.p. Karwasz
- Akademia Pomorska w Słupsku
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Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
CZECHOSLOVAK JOURNAL OF PHYSICS
no. 56,
edition S2,
pages 1110 - 1115,
ISSN: 0011-4626 - Language:
- English
- Publication year:
- 2006
- Bibliographic description:
- Wróblewski T., Ziemczonek L., Szerement K., Karwasz G.: Proton affinities of simple organic compounds// CZECHOSLOVAK JOURNAL OF PHYSICS -Vol. 56,iss. S2 (2006), s.1110-1115
- DOI:
- Digital Object Identifier (open in new tab) 10.1007/s10582-006-0335-8
- Verified by:
- Gdańsk University of Technology
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