DENSITY-FUNCTIONAL-THEORY CALCULATIONS OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS OF RADICALS

被引：22

作者：

ISHII, N ^{[1
]}

SHIMIZU, T ^{[1
]}

机构：

[1] KANAZAWA UNIV,DEPT ELECT & COMP ENGN,KANAZAWA,ISHIKAWA 920,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 225卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(94)87112-4

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：

Isotropic hyperfine coupling constants for the radicals BH2, CH2-, NH2, OH2+, BH3-, CH3, NH3+, H2CN, H2CO+ and CH2CH are calculated using density-functional theory with a gradient-corrected local-spin-density approximation and a Slater-type-orbital basis set. The agreement between the calculated and observed results is fairly good. The effect of atoms surrounding radicals on the isotropic hyperfine coupling constants is also discussed.

引用

页码：462 / 466

页数：5

共 33 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[4] NUMERICAL-SOLUTION OF POISSONS-EQUATION IN POLYATOMIC-MOLECULES [J].

BECKE, AD ;

DICKSON, RM .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05) :2993-2997

[5]

BORONE V, 1993, CHEM PHYS LETT, V212, P5

[6] ABINITIO CONFIGURATION-INTERACTION STUDY OF THE STRUCTURE AND MAGNETIC-PROPERTIES OF RADICALS AND RADICAL IONS DERIVED FROM GROUP-13-15 TRIHYDRIDES [J].

CARMICHAEL, I .

CHEMICAL PHYSICS, 1987, 116 (03) :351-367

[7] THEORETICAL-STUDY OF THE PROPERTIES OF METHYL RADICAL [J].

CHIPMAN, DM .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :3112-3132

[8]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[9]

DREIZLER RM, 1990, DENSITY FUNCTIONAL M

[10] A COMPARATIVE-STUDY OF THE HYPERFINE STRUCTURES OF NEUTRAL NITROGEN-OXIDES - DFT VS CISD RESULTS [J].

ERIKSSON, LA ;

WANG, J ;

BOYD, RJ ;

LUNELL, S .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (03) :792-799

← 1 2 3 4 →