✦ LIBER ✦

Characterization of low-barrier hydrogen bonds 2. HF2−: a density functional and ab initio study

✍ Scribed by Michael A. McAllister

Book ID: 114142650
Publisher: Elsevier Science
Year: 1998
Tongue: English
Weight: 860 KB
Volume: 427
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(97)00169-3

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio studies on hydrogen-bonded tri

Ab initio studies on hydrogen-bonded trimers: structure and vibrational spectra of HCN(HF)2 and (HCN)2HF

✍ Alfred Karpfen; Ingrid J. Kurnig; Hans Lischka 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 882 KB

Ab initio study of the hydrogen-bonded c

Ab initio study of the hydrogen-bonded complexes formed between N2/P2 and HF/HCl/HBr

✍ Alan Hinchliffe 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 367 KB

Characterization of low-barrier hydrogen

Characterization of low-barrier hydrogen bonds 4. Basis set and correlation effects: an ab initio and DFT investigation

✍ Yongping Pan; Michael A. McAllister 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 576 KB

Theoretical density functional and ab in

Theoretical density functional and ab initio computational study of different types of hydrogen-bonding

✍ A Dkhissi; L Houben; R Ramaekers; L Adamowicz; G Maes 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 102 KB

An ab initio SCF-MO study of the hydroge

An ab initio SCF-MO study of the hydrogen bonded complexes CO2…HF, CO2…HCl, SCO…HF and SCO…HCl

✍ Alan Hinchliffe 📂 Article 📅 1982 🏛 Elsevier Science ⚖ 340 KB

Hydrogen bond studies. 71. Ab initio cal

Hydrogen bond studies. 71. Ab initio calculation of the vibrational structure and equilibrium geometry in HF−2 and DF−2

✍ Jan Almlöf 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 359 KB

MO LCAO SW calcnlations have been performed to invcstigatc the molecular structure and vibrational spectrum of the bifluoridc ion in its normal and deuterated form. The potential energy for nuclear motions has been evaluated = 3 function of the molecular degrees of freedom. tnkhg only iincnr gcometr