A density functional approach to hardness, polarizability, and valency of molecules in chemical reactions

被引:184
作者
Ghanty, TK [1 ]
Ghosh, SK [1 ]
机构
[1] BHABHA ATOM RES CTR, DIV HEAVY WATER, BOMBAY 400085, MAHARASHTRA, INDIA
关键词
D O I
10.1021/jp960276m
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
We have studied the variation of hardness, polarizability, and valency of molecules during the course of a chemical reaction. For isomerization reactions, the quantities are calculated through Kohn-Sham version of spin-polarized density functional theory while for other types of reactions, available data on polarizability are used for the study. It is observed that a state of minimum polarizability usually can be associated with higher stability or maximum hardness.
引用
收藏
页码:12295 / 12298
页数:4
相关论文
共 52 条
[41]   THE PRINCIPLE OF MAXIMUM HARDNESS [J].
PEARSON, RG .
ACCOUNTS OF CHEMICAL RESEARCH, 1993, 26 (05) :250-255
[42]   ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].
PERDEW, JP ;
CHEVARY, JA ;
VOSKO, SH ;
JACKSON, KA ;
PEDERSON, MR ;
SINGH, DJ ;
FIOLHAIS, C .
PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687
[44]  
POLITZER P, 1992, TRENDS PHYS CHEM, V3, P175
[45]   CORRELATION OF POLARIZABILITY, HARDNESS, AND ELECTRONEGATIVITY - POLYATOMIC-MOLECULES [J].
ROY, R ;
CHANDRA, AK ;
PAL, S .
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (41) :10447-10450
[46]   HARDNESS AS A FUNCTION OF POLARIZABILITY IN A REACTION PROFILE [J].
ROY, RK ;
CHANDRA, AK ;
PAL, S .
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1995, 331 (03) :261-265
[47]  
SALAHUB DR, 1991, DENSITY FUNCTIONAL M
[48]  
Sen K D., 1987, ELECT STRUCTURE BOND, P66
[49]  
Sen K D., 1993, CHEM HARDNESS STRUCT, P80
[50]   NEW ALGORITHM FOR THE OPTIMIZATION OF GEOMETRIES IN LOCAL DENSITY FUNCTIONAL THEORY [J].
STAMANT, A ;
SALAHUB, DR .
CHEMICAL PHYSICS LETTERS, 1990, 169 (05) :387-392