DISCRETE VARIATIONAL X-ALPHA CALCULATIONS OF THE SPECTRA OF CHLOROCUPRATE(II) COMPLEXES - A DETAILED COMPARISON WITH EXPERIMENT AND THE CELLULAR LIGAND-FIELD MODEL

被引：27
作者：
DEETH, RJ
机构：
来源：
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS | 1990年 / 01期
关键词：
D O I：
10.1039/dt9900000355
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
引用
收藏
页码：355 / 363
页数：9
相关论文
共 56 条
[1]   SPECTROSCOPIC AND STRUCTURAL INVESTIGATION ON THE PENTACHLORO-CUPRATE AND (MIXED-PENTAHALO) CUPRATE(II) OF THE N-(2-AMMONIUMETHYL)PIPERAZINIUM CATION - 1ST CASE OF MONOMERIC PENTAHALO-CUPRATE(II) HAVING SQUARE-PYRAMIDAL STRUCTURE - CRYSTAL AND MOLECULAR-STRUCTURE OF THE (N-(2-AMMONIUMETHYL)PIPERAZINIUM) PENTACHLORO-CUPRATE(II) DIHYDRATEOM [J].
ANTOLINI, L ;
MARCOTRIGIANO, G ;
MENABUE, L ;
PELLACANI, GC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (04) :1303-1309
[2]  
AVERILL FW, 1973, J CHEM PHYS, V59, P6413
[3]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[4]   Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].
Baerends, E. J. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :52-59
[5]  
BARNES LA, 1987, THESIS U W AUSTR
[6]   DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529
[7]   X-ALPHA CALCULATIONS OF THE ELECTRON-PARAMAGNETIC-RES PARAMETERS OF PSEUDOTETRAHEDRAL COPPER(II) COMPLEXES [J].
BENCINI, A ;
GATTESCHI, D .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (17) :5535-5541
[8]   THEORETICAL-STUDY OF THE ELECTRONIC-STRUCTURE AND BONDING IN NI(PF3)4 [J].
BRAGA, M .
INORGANIC CHEMISTRY, 1985, 24 (17) :2702-2706
[9]   XALPHA MULTIPLE-SCATTERING CALCULATIONS ON COPPER PORPHINE [J].
CASE, DA ;
KARPLUS, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) :6182-6194
[10]   THEORETICAL SUPPORT FOR THE LATEST ASSIGNMENT OF THE ELECTRONIC-SPECTRUM OF [CROCL4]- [J].
DEETH, RJ .
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1990, (01) :365-368
123456