ELECTRONEGATIVITIES, HARDNESS AND THEIR VARIATION WITH NUCLEAR-CHARGE IN ATOMS

被引：4

作者：

SEN, KD

机构：

[1] School of Chemistry, University of Hyderabad, Hyderabad

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 184卷 / 04期

关键词：

D O I：

10.1016/0009-2614(91)85130-O

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 calculations of electronegativity, absolute hardness, and their variation with nuclear charge, Z, have been carried out for atoms using the local-spin-density functional with correlation energy. It is shown that excellent values of Z-variation can be obtained in terms of the variation with the total number of electrons in the radial expectation value <1/r> which defines the electrostatic potential at the nucleus.

引用

收藏

页码：318 / 320

页数：3

相关论文

共 21 条

[11] ON THE GEOMETRIC MEAN PRINCIPLE FOR ELECTRONEGATIVITY EQUALIZATION [J].

PARR, RG ;

BARTOLOTTI, LJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (14) :3801-3803

[12]

PARR RG, 1991, J CHEM PHYS, V94, P5559

[13] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].

PERDEW, JP ;

ZUNGER, A .

PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079

[14] ENERGY DIFFERENCES FROM ELECTROSTATIC POTENTIALS AT NUCLEI [J].

POLITZER, P ;

LEVY, M .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (08) :5044-5046

[15] RELATIONSHIPS BETWEEN ATOMIC CHEMICAL-POTENTIALS, ELECTROSTATIC POTENTIALS, AND COVALENT RADII [J].

POLITZER, P ;

PARR, RG ;

MURPHY, DR .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (08) :3859-3861

[16]

POLITZER P, 1985, PHYS REV A, V31, P2806

[17] ELECTRONEGATIVITIES AND ISOELECTRONIC ENERGY AND ELECTRONEGATIVITY DIFFERENCES FOR MONATOMIC SYSTEMS WITH NONINTEGRAL NUCLEAR CHARGES - LOCAL-SPIN-DENSITY-FUNCTIONAL CALCULATIONS [J].

SEN, KD ;

SEMINARIO, JM ;

POLITZER, P .

PHYSICAL REVIEW A, 1989, 40 (05) :2260-2264

[18] Z-TRANSITION STATE CALCULATIONS OF ENERGY CHANGES AND ELECTROSTATIC POTENTIALS IN ISOELECTRONIC ATOMS AND MOLECULES [J].

SEN, KD ;

SEMINARIO, JM ;

POLITZER, P .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (08) :4373-4378

[19]

SEN KD, 1988, STRUCTURE BONDING, V66

[20]

SEN KD, 1990, THEOR CHIM ACTA, V77, P67