THE CALCULATION OF MAGNETISABILITIES USING CURRENT-DENSITY FUNCTIONAL THEORY

被引：31
作者：
LEE, AM
COLWELL, SM
HANDY, NC
机构：
[1] University Chemical Laboratory, Cambridge, CB2 1EW, Lensfield Road
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 229卷 / 03期
关键词：
D O I：
10.1016/0009-2614(94)01009-9
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 theory for the calculation of magnetisabilities using current density functional theory, which follows from the original theory of Vignale, Rasolt and Geldart, has been implemented. We present an initial application of this theory to the set of small molecules H-2, HF N-2, CO, H2O, and NH3.
引用
收藏
页码：225 / 232
页数：8
相关论文
共 33 条
[1]   CALCULATIONS OF MAGNETIC-PROPERTIES .3. NUCLEAR SHIELDING CONSTANTS AND SHIELDING POLARIZABILITIES FOR H2, N2, HF, AND CO [J].
BISHOP, DM ;
CYBULSKI, SM .
MOLECULAR PHYSICS, 1993, 80 (01) :199-208
[2]   THE DETERMINATION OF HYPERPOLARIZABILITIES USING DENSITY-FUNCTIONAL THEORY [J].
COLWELL, SM ;
MURRAY, CW ;
HANDY, NC ;
AMOS, RD .
CHEMICAL PHYSICS LETTERS, 1993, 210 (1-3) :261-268
[3]   THE DETERMINATION OF MAGNETIZABILITIES USING DENSITY-FUNCTIONAL THEORY [J].
COLWELL, SM ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1994, 217 (03) :271-278
[4]   CALCULATIONS OF MAGNETIC-PROPERTIES .4. ELECTRON-CORRELATED MAGNETIZABILITIES AND ROTATIONAL G-FACTORS FOR 9 SMALL MOLECULES [J].
CYBULSKI, SM ;
BISHOP, DM .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (03) :2019-2026
[5]   CALCULATIONS OF MAGNETIC-PROPERTIES .2. ELECTRON-CORRELATED NUCLEAR SHIELDING CONSTANTS FOR 9 SMALL MOLECULES [J].
CYBULSKI, SM ;
BISHOP, DM .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (10) :8057-8064
[6]   ELECTRON-CORRELATED CALCULATIONS OF MAGNETIC-PROPERTIES .1. MAGNETIZABILITY OF H2 AND HF [J].
CYBULSKI, SM ;
BISHOP, DM .
MOLECULAR PHYSICS, 1992, 76 (06) :1289-1301
[7]   THE CALCULATION OF 2ND-ORDER MOLECULAR-PROPERTIES AT THE CI LEVEL OF ACCURACY - THE MAGNETIZABILITY OF LIH [J].
DABORN, GT ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1981, 81 (02) :201-208
[8]   ELECTROMAGNETIC PROPERTIES OF BH (SIGMA-1+) USING CASSCF WAVEFUNCTIONS [J].
DABORN, GT ;
HANDY, NC .
MOLECULAR PHYSICS, 1983, 49 (06) :1277-1288
[9]  
Dirac PAM, 1930, P CAMB PHILOS SOC, V26, P376
[10]   GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].
DUNNING, TH .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+
1234