Some ab initio valence bond studies of the H5− anion
✍ Scribed by Cui Defang; Richard D. Harcourt
- Book ID
- 113257180
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 736 KB
- Volume
- 236
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
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We have studied the system NH3.. . H' . . . HN= CH-CH=CH2, which is a model for an enzymatic site characterized by an important pi-electron contribution, with the aim of contributing to the molecular orbital theory of H-bridge formation and proton transfer. A b initio canonical orbitals from STO-3G
3694 1996 , and references therein, ultraviolet UV photoelectron data and ab initio molecular orbital calculations yielded information about nucleotide electronic structure Ž . by providing valence ionization potentials IPs of nucleotide bases and sugar model compounds. Here, model phosphate group i