Structure and stability of XeF6 isomers: density functional theory study   and the maximum hardness principle

doi:10.1016/S0166-1280(00)00650-3

CORC > 北京大学 > 化学与分子工程学院

	Structure and stability of XeF6 isomers: density functional theory study and the maximum hardness principle
	Yu, D ; Chen, ZD
刊名	journal of molecular structure theochem
	2001
关键词	XeF6 vibration frequency density functional theory maximum hardness principle XENON HEXAFLUORIDE ENERGIES PHASE GAS
DOI	10.1016/S0166-1280(00)00650-3
英文摘要	The geometrical configurations of the four possible isomers with C-3v, O-h, C-s and C-2v symmetry on the potential energy surface of the XeF6 molecule are optimized by using DFT-LDA/NL. Their relative energies, vibration frequencies. electronic chemical potential and hardness have been calculated. It is found that the C-2v configuration has one imaginary frequency. The relative energies of the four isomers increase in order of C-3v, O-h, C-s and C-2v and the hardness values in same order. The isomer stability obeys the maximum hardness principle (MHP), while their hardness values are very close to each other. It is quite evident that the very close hardness is the main reason for the structure fluxionality of XeF6, (C) 2001 Elsevier Science B.V. All rights reserved.; Chemistry, Physical; SCI(E); 7; ARTICLE; 29-33; 540
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/247371]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Yu, D,Chen, ZD. Structure and stability of XeF6 isomers: density functional theory study and the maximum hardness principle[J]. journal of molecular structure theochem,2001.
APA	Yu, D,&Chen, ZD.(2001).Structure and stability of XeF6 isomers: density functional theory study and the maximum hardness principle.journal of molecular structure theochem.
MLA	Yu, D,et al."Structure and stability of XeF6 isomers: density functional theory study and the maximum hardness principle".journal of molecular structure theochem (2001).