✦ LIBER ✦

Ab initio studies on infinite linear hydrogen fluoride chains

✍ Scribed by Alfred Karpfen; Peter Schuster

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 547 KB
Volume: 44
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80704-x

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✦ Synopsis

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 avvailable data. In agreement with esperimenf the most common features of hydrogen bonding, elongation of HX bond length (&RHx) and dccrcasc in EiF stretching force constants, arc much more pronounced in the solid state than III the isolated dimcr.

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