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A theoretical study of the neutral, protonated, and deprotonated trimers of HF and HCl

✍ Scribed by Janet E. Del Bene; Isaiah Shavitt


Book ID
113257446
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
656 KB
Volume
234
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


Conformational study of protonated, neut
✍ Theresa Julia Zielinski; Raymond Alcide Poirier; Michael Roy Peterson; Imre G. C πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 709 KB

## Abstract Neutral, protonated, and deprotonated formamide isomers were studied at the 3‐21G SCF level with complete geometry optimization. Ten stable structures, ten first‐order saddle points, and three second‐order saddle points (conformational maxima) are reported. [Total energies are reported

An Ab initio study on the conformations
✍ Theresa Julia Zielinski; Michael R. Peterson; Imre G. Csizmadia; Robert Rein πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 422 KB πŸ‘ 1 views

Ab initio SCF molecular orbital calculations have been performed to ascertain the conformational preferences of protonated, neutral, and deprotonated amidine [HC(=NH)NHz], using the 3-21G split valence basis set. The states of eight stable species, eight transition states, and four higher-order sadd