On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations

被引:98
作者
Torrent-Sucarrat, M [1 ]
Luis, JM [1 ]
Duran, M [1 ]
Solà, M [1 ]
机构
[1] Univ Girona, Inst Quim Computac, E-17071 Girona Catalonia, Spain
关键词
D O I
10.1021/ja015737i
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
No abstract available
引用
收藏
页码:7951 / 7952
页数:2
相关论文
共 43 条
[1]   KERR CONSTANTS, COTTON-MOUTON CONSTANTS, AND MAGNETIC ANISOTROPIES OF PYRIDAZINE, PYRIMIDINE, AND PYRAZINE [J].
BATTAGLIA, MR ;
RITCHIE, GLD .
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1977, (07) :897-900
[2]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[3]   Relations between potential energy, electronic chemical potential, and hardness profiles [J].
CardenasJiron, GI ;
GutierrezOliva, S ;
Melin, J ;
ToroLabbe, A .
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (25) :4621-4627
[4]   HARDNESS PROFILE AND ACTIVATION HARDNESS FOR ROTATIONAL ISOMERIZATION PROCESSES - APPLICATION TO NITROUS-ACID AND HYDROGEN PERSULFIDE [J].
CARDENASJIRON, GI ;
LAHSEN, J ;
TOROLABBE, A .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (15) :5325-5330
[5]   HARDNESS PROFILE AND ACTIVATION HARDNESS FOR ROTATIONAL ISOMERIZATION PROCESSES .2. THE MAXIMUM HARDNESS PRINCIPLE [J].
CARDENASJIRON, GI ;
TOROLABBE, A .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (34) :12730-12738
[6]  
CARDENASJIRON GI, 1997, J MOL STRUC-THEOCHEM, V390, P79
[7]   Popular electronic structure principles in a dynamical context [J].
Chattaraj, PK ;
Sengupta, S .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (40) :16126-16130
[8]   Validity of the minimum polarizability principle in molecular vibrations and internal rotations:: An ab initio SCF study [J].
Chattaraj, PK ;
Fuentealba, P ;
Jaque, P ;
Toro-Labbé, A .
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (46) :9307-9312
[9]   Chemical reactivity and excited-state density functional theory [J].
Chattaraj, PK ;
Poddar, A .
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (09) :1274-1275
[10]   HARDNESS, CHEMICAL-POTENTIAL, AND VALENCY PROFILES OF MOLECULES UNDER INTERNAL ROTATIONS [J].
CHATTARAJ, PK ;
NATH, S ;
SANNIGRAHI, AB .
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (37) :9143-9145