✦ LIBER ✦

Ab initio studies on hydrogen bonded chains. I. Equilibrium geometry of the infinite, linear chain of hydrogen fluoride molecules

✍ Scribed by Alfred Karpfen

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 523 KB
Volume: 47
Category: Article
ISSN: 0301-0104
DOI: 10.1016/0301-0104(80)85026-9

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio studies on infinite linear hyd

Ab initio studies on infinite linear hydrogen fluoride chains

✍ Alfred Karpfen; Peter Schuster 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 547 KB

Ab initio crystal orbital calculations on linear infinltc chains of hydrogen fluoride and MO calculations OR HF and the lincar dimer have been pcrformcd. Equihbrium gcomctries, force conctants, band structure%, densities ofstatcs and Ion& tudmal phonon disperdons arc prercnted, and compared with the

Ab initio studies on hydrogen-bonded clu

Ab initio studies on hydrogen-bonded clusters. I. Linear and cyclic oligomers of hydrogen cyanide

✍ Manfred Kofranek; Alfred Karpfen; Hans Lischka 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 1009 KB

Ab initio studies on hydrogen-bonded cha

Ab initio studies on hydrogen-bonded chains. IV. Structure and stability of formic acid chains

✍ Alfred Karpfen 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 498 KB

Ab initio studies on clusters of polar m

Ab initio studies on clusters of polar molecules. stability of cyclic versus open-chain trimers of hydrogen fluoride

✍ Alfred Karpfen; Anton Beyer; Peter Schuster 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 276 KB

Large-scale ab initio calculations ltavc been lxrfornted on cyclic and openchain trimers of ltydro~cn fluoride iacludin: p.utLl geometry optimization. The cyclic trimcr turned out to be more stdblc by = Z hcal/molc. llquilibrimn \_ccometrics and hydropen bond energies are compared with corresponding

Ab initio calculation of the electric po

Ab initio calculation of the electric polarizability of infinite chains by the Genkin-Mednis approach. Preliminary investigation on model chains of hydrogen molecules

✍ C. Barbier 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 474 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