期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

S_2Cl_2异构体最大硬度原理的密度泛函理论研究 被引量：4

Validity of the Maximum Hardness Principle in Internal Rotations of S_2Cl_2: A Density Functional Theory Study
在线阅读 下载PDF
导出
摘要 在LDA/NL水平研究了最大硬度原理(MHP)在S2Cl2分子旋转异构化过程中的真实性。报告了S2Cl2分子在键的旋转异构化过程形成的各种异构体分子的硬度、化学势和总能量的计算值,并由此得出重要结论:①在分子旋转异构化过程中,硬度最大的分子能量最小,而硬度最小的分子能量最大,用计算的硬度表征S2Cl2异构体的稳定性与计算的总能量表征S2Cl2异构体的稳定性相当吻合,从而使最大硬度原理被进一步证实。②虽然化学势不宜表征异构体的稳定性,但是恒定的化学势是最大硬度原理成立的重要条件。 DFT-LDA/NL calculations are performed on the internal rotation of S_(2)Cl_(2 )in order to test the validity of the maximum hardness principle(MHP). The authors report on the calculated hardness (η) values together with the chemical potential (μ) and the total energies (E)of the isomers studied .The important results have been obtained as follows: (a) During rotational isomerization the minimum energy conformation corresponds to the maximum hardness and maximum energy conformation corresponds to the minimum hardness. It is shown that the molecular hardness (η) calculated agree quite well with the molecular total energies (E) calculated for the stability of S_(2)Cl_(2 ),so the principle of maximum hardness is verified. (b) While the chemical potential is a poorer indicator of the preferred isomer, the constant chemical potential is an important condition for the MHP.
作者 喻典 梁国明 陈志达
机构地区 重庆师范大学化学系 北京大学化学与分子工程学院稀土材料化学应用国家重点实验室
出处 《重庆师范大学学报（自然科学版）》 CAS 2003年第4期34-36,共3页 Journal of Chongqing Normal University:Natural Science
关键词 S2Cl2异构体 最大硬度原理 密度泛函理论 化学势 广义酸碱理论 分子结构 S_(2)Cl_(2 ) density functional theory maximum hardness principle
分类号 O613.51 [理学—无机化学] O561.1 [理学—原子与分子物理]
  • 相关文献

参考文献16

  • 1PEARSON R G. Chemical Hardness and the Electronic Potential [J]. Inorganica Chimica Acta, 1992 (198-200) :781-786.
  • 2PEARSON R G. The Electronic Chemical Potential and Chemical Hardness[ J ]. J Mol Struct(Theochem) , 1992,255:261-270.
  • 3CHATTARAJPK,NATH S,SANNIGRAHI A B. Ab Initio SCF of Maximum Hardness and Maximum Molecular Valency Principles[J]. Chemical Physics Letters,1993(212):223.
  • 4YU D, CHEN Z. Structure and Stability of XeF6 Isomers:Density Functional Theory Study and the Maximum Hardness Principle [ J ]. Journal of Molecular Structure ( Theochem), 2001(540) :29.
  • 5KAR T,SCHEINER S. Hardness Profiles of Some 1,2-Hydrogen Shift Reactions [J]. J Phys Chem, 1995 (99) :8121-8124.
  • 6GLORIA I C,JORGE R L,ALEJANDRO T. The Internal Rotation of Hydrogen Thioperoxide: Energy,Chemical Potential,and Hardness Profiles [J]. J Phys Chem, 1998 (102): 7864-7871.
  • 7GHANTY T K,GHOSH S K. A Density Approach to Hardness,Polarizability and Valency of Molecules in Chemical Reactions[J]. J Phys Chem, 1996 (100): 12295-12298.
  • 8MINEVA T, SICILIA E, RUSSO N. Density-Functional Approach to Hardness Evaluation and Its Use in the Study of the Maximum Hardness Principle[ J]. J Am Chem Soc ,1998(120):9053.
  • 9GLORIA I C ,SOLEDAD G J M,ALEJANDRO T. Relations between Potential Energy, Electronic Chemical Potential, and Hardness Profiles [J]. J Phys Chem A, 1997 ( 101 ) :4621-4627.
  • 10CHATTARAJ P K,FUENTEALBA P, GOMEZ B,et al. Woodward-Hoffmann Rule in the Light of the Principles of Maximum Hardness and Minirnum Polarizability: DFT and Ab Initio SCF Studies [ J ]. J Am Chem Soe,2000 (122) :348-351.

二级参考文献1

共引文献31

同被引文献47

  • 1ROBLES J, BARTOLOTTI L J. Electronegativities, Electron Affinities,Ionzation Potentials and Hardnesses of Elements within Spin Polarized Density Functional Theory [J]. J Am Chem Soc, 1984,106:3723-3727.
  • 2BARTOLOTFI L J, GADRE S R, PARR R G. Electronegativities of the Elements from Simple Xα Theory [J]. J Am Chem Soc, 1980,102:2945-2948.
  • 3VOSKO S H,WILK L,NASAIR M. Accurate Spin-Depend ent Electron Liquid Correlation Energies for Local Spin Density Calculations: an Analysis [J]. Can J Phys, 198058:1200-1211.
  • 4BECKE A D. Density Functional Calculations of Molecula Bond Energies [J]. J Chem Phys, 1986,84:4524-4529.
  • 5PERDEW J P. Density Functional Approximation for th Correlation Energy of the Homogeneous Electron Gas [J].Phys Rev B, 1986,33: 8822-8824.
  • 6MOORE C E. National Standard Reference Data Series 34 [M]. Washington D C: U. S. Government Printing Office 1974.3-7.
  • 7[苏联]拉宾诺维奇BA 尹承烈译.简明化学手册[M].北京:化学工业出版社,1983.26-27.
  • 8PEARSON R G. Absolute Electronegativity and Hardness: Application to Inorganic Chemistry ( Table Ⅲ ) [J].Inorg Chem, 1988,27:734-740.
  • 9SLATER J C. Quantum Theory of Molecules and Solids [M]. New York: McGraw-Hill, 1974.
  • 10DENO N C,CHAFETZ H.Acetylation of 1-methylcyclohexene[J].J Am Chem Soc,1952,74:3 940-3 941.

引证文献4

二级引证文献7

重庆师范大学学报（自然科学版）
2003年 第4期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部