✦ LIBER ✦

NDDO and ab initio molecular orbital studies of vapor phase complexes between hf and AlF3 molecules

✍ Scribed by G. Scholz; C. Nieke; D. Menz; L. Kolditz

Book ID: 113257334
Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 449 KB
Volume: 231
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(91)85207-n

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The HF-AlF3 gas-phase complex: An ab ini

The HF-AlF3 gas-phase complex: An ab initio molecular orbital study

✍ Gudrun Scholz; Joachim Sauer; Dirk-henning Menz 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 295 KB

The vapour phase complex ALF3·2HF an AB-

The vapour phase complex ALF3·2HF an AB-initio molecular orbital study

✍ A. Burkbardt; U. Wedig; D. Menz; G. Scholz 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 45 KB

The vapour-phase complex AlF3(HF)2: an a

The vapour-phase complex AlF3(HF)2: an ab initio molecular orbital study

✍ A. Burkhardt; U. Wedig; G. Scholz; D. Menz 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 332 KB

The structure of the complex AIF,( and its inherent bonding have been studied using Hartree-Fock calculations with extended basis sets like DZP and TZ2P. The calculations result in a six-membered cyclic structure for the local mmimum. The six-membered ring is built of two weakly deformed HF molecule

The vapour phase complex HFAlF3. A new

The vapour phase complex HFAlF3. A new ab initio molecular orbital study

✍ L.A. Curtiss; G. Scholz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 363 KB

Ab initio molecular orbital studies on a

Ab initio molecular orbital studies on a singlet-triplet splitting of C3H6 and C4H8 molecules

✍ A.A. Ovchinnikov; I.L. Shamovsky; K.V. Bozhenko 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 706 KB

Ab initio studies of hydrogen-bonded com

Ab initio studies of hydrogen-bonded complexes between formic acid or methylacetate and HF or HCl

✍ Z. Latajka; H. Ratajczak; Th. Zeegers-Huyskens 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 555 KB