𝔖 Bobbio Scriptorium
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Ab initio molecular orbital study of SenS4−nN4 (n = 0−4)

✍ Scribed by Reijo J. Suontamo; Risto S. Laitinen


Book ID
113258391
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
470 KB
Volume
336
Category
Article
ISSN
0166-1280

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Ab initio molecular orbital study of the
✍ H. Bernhard Schlegel 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 355 KB

## Abstract __Ab initio__ calculations were performed on 2,4‐pyridinediol, 4‐hydroxy‐2‐pyridinone, and 2hydroxy‐4‐pyridinone at the HF/3‐21__G__ level with full geometry optimization. Two conformations of the hydroxyl group were considered for each tautomer. Corrections for polarization functions,