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Ab initio mo calculations on the chlorophyll–water system and estimation of the structure of the special pair

✍ Scribed by Hiroshi Kashiwagi; Fumihiko Hirota; Umpei Nagashima; Toshikazu Takada

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
649 KB
Volume
30
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

Ab initio calculations on the hydration
Ab initio calculations on the hydration of monatomic cations. (LCAO MO studies on molecular structure VII)
✍ P. Schuster; H.-W. Preuss 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 320 KB

Ab initio LCGO calculations on [Li...OHz ]+ and [Be...OHa ] \*+ are presented. 'Ike hydration energies for the fist water molecule arecalculated to 43.6 resp. 141 kcal/mole. At the energy minima the foiIawing metal oxygen distances were obtaiqed: RciO = 1.83 i$ and RB.& = 1.56 A. In both cases the m