Structure and properties of molecular and ionic clusters in vapour over caesium fluoride

被引：6
|
作者：
Mwanga, Stanley F. [1 ]
Pogrebnaya, Tatiana P. [1 ]
Pogrebnoi, Alexander M. [1 ]
机构：
[1] NM AIST, Dept Mat Sci & Engn, Arusha, Tanzania
来源：
MOLECULAR PHYSICS | 2015年 / 113卷 / 12期
关键词：
cluster ions; enthalpies of formation; caesium fluoride; vibrational spectra; quantum chemical methods; geometrical structure; AB-INITIO; THERMODYNAMIC CHARACTERISTICS; PHOTOELECTRON-SPECTROSCOPY; ATOMIC CLUSTERS; BUILDING-BLOCKS; SODIUM-FLUORIDE; SUPERSALTS X; IODIDE; CL; ENERGETICS;
D O I：
10.1080/00268976.2015.1007104
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The properties of neutral molecules Cs2F2, Cs3F3, and Cs4F4, and positive and negative cluster ions Cs2F+, CsF2-, Cs3F2+, Cs2F3-, Cs4F3+, and Cs5F4+ were studied by several of quantum chemical methods implementing density function theory and Moller-Plesset perturbation theory of second and fourth orders. For all species, the equilibrium geometrical structure and vibrational spectra were determined. Different isomers have been revealed for the trimer neutral molecule Cs3F3; pentaatomic, both positive and negative, Cs3F2+, Cs2F3-; and heptaatomic Cs4F3+ ions. The most abundant isomers in the saturated vapour were determined. Enthalpies of dissociation reactions and enthalpies of formation of the species were obtained.
引用
收藏
页码：1485 / 1500
页数：16
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