LCAO X-ALPHA CALCULATIONS OF NUCLEAR MAGNETIC SHIELDING IN MOLECULES

被引:54
作者
BIEGER, W
SEIFERT, G
ESCHRIG, H
GROSSMANN, G
机构
[1] TECH UNIV DRESDEN,SEKT PHYS,DDR-8027 DRESDEN,GER DEM REP
[2] AKAD WISSENSCH DDR,ZENT INST FESTKORPERPHYS & WERKSTOFFORSCH,DRESDEN,GER DEM REP
关键词
D O I
10.1016/0009-2614(85)80027-0
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
引用
收藏
页码:275 / 280
页数:6
相关论文
共 34 条
[1]   EVALUATION OF MOLECULAR MAGNETIC PROPERTIES AND SOME RELATED APPROXIMATIONS [J].
ARRIGHINI, GP ;
GROSSI, F ;
MAESTRO, M .
THEORETICA CHIMICA ACTA, 1966, 5 (03) :266-+
[2]   A REMARK ON THE CALCULATION OF THE DIAMAGNETISM IN THE X-ALPHA-THEORY [J].
BARTEL, HG .
THEORETICA CHIMICA ACTA, 1980, 58 (01) :41-44
[3]  
BIEGER W, 1984, Z CHEM, V24, P156
[4]  
BIEGER W, UNPUB Z PHYS CHEM LE
[5]   ATOMIC POLARIZABILITIES AND SHIELDING FACTORS [J].
DALGARNO, A .
ADVANCES IN PHYSICS, 1962, 11 (44) :281-315
[6]   SELF-CONSISTENT PERTURBATION THEORY .I. GENERAL FORMULATION AND SOME APPLICATIONS [J].
DIERCKSEN, G ;
MCWEENY, R .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) :3554-+
[7]   SELF-CONSISTENT MOLECULAR ORBITAL METHODS .11. MOLECULAR ORBITAL THEORY OF NMR CHEMICAL SHIFTS [J].
DITCHFIELD, R ;
MILLER, DP ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (10) :4186-+
[8]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .7. CONVERGENCE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS IN CALCULATIONS OF FIRST-ORDER AND SECOND-ORDER PROPERTIES [J].
DITCHFIELD, R ;
MILLER, DP ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (02) :613-+
[9]   SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS [J].
DITCHFIELD, R .
MOLECULAR PHYSICS, 1974, 27 (04) :789-807
[10]   EMPIRICAL EVALUATION OF INDIVIDUAL ELEMENTS IN NUCLEAR DIAMAGNETIC SHIELDING TENSOR BY ATOM DIPOLE METHOD [J].
GIERKE, TD ;
FLYGARE, WH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (21) :7277-&