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LCAO MO SCF calculations on the hydroation of simple ions (LCAO MO sutides on molecular structure V)

✍ Scribed by H. Lischka; Th. Plesser; P. Schuster

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 269 KB
Volume: 6
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85069-2

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📜 SIMILAR VOLUMES

LCAO-MO-calculations on the enol form of

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✍ Peter Schuster 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 295 KB

## Energy surfaces descrlbmg the motion of the hydrogen bonded proton or the metal atom m the en01 form of acetylacetone and its Li complex were calculated by a semtemptrical LCAO-MO-SCF procedure for all valence electrons (CNDO/B). CNDO/Z calculattons on the structure of the Be complex of aceeyl

Ab initio calculations on the hydration

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✍ 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

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An LCAO-MO-SCF calculation on the cyanide ion (CN−) with a double-zeta basis set of Slater functions

✍ J.B. Moffat; H.E. Popkie 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 208 KB

LCAO MO SCFπ-electron calculations on th

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✍ A. Kaito; T. Nozawa; T. Yamamoto; M. Hatano; Y. Orii 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 606 KB

The transition energies, the oscillator strengths, and the ,4/L) values of porphin, protoporphyrin, and porphyrin a were calculated within the framework of the Wiser-I'arr-Popfc approximation. The calculated values are in reasonable agreement wzth the experimental data obtained from the ab$orption a

The electronic structure,molecular prope

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✍ O. Gropen 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 688 KB