A theoretical study of the neutral, protonated, and deprotonated trimers of HF and HCl
β 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
No coin nor oath required. For personal study only.
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## Abstract Neutral, protonated, and deprotonated formamide isomers were studied at the 3β21G SCF level with complete geometry optimization. Ten stable structures, ten firstβorder saddle points, and three secondβorder saddle points (conformational maxima) are reported. [Total energies are reported
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