IMPROVEMENT OF GAUGE-INVARIANCE IN FINITE BASIS SET COUPLED HARTREE-FOCK CALCULATIONS OF MOLECULAR MAGNETIC-PROPERTIES

被引:16
作者
SADLEJ, AJ [1 ]
RAYNES, WT [1 ]
机构
[1] UNIV SHEFFIELD,DEPT CHEM,SHEFFIELD S3 7HF,ENGLAND
关键词
D O I
10.1016/0301-0104(75)87021-2
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:383 / 392
页数:10
相关论文
共 32 条
[1]  
ABRAGAM A, 1961, PRINCIPLES NUCLEAR M
[2]   SCF MOS AND MOLECULAR PROPERTIES OF H2O [J].
ARRIGHINI, GP ;
GUIDOTTI, C ;
SALVETTI, O .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (03) :1037-+
[3]   MAGNETIC PROPERTIES OF POLYATOMIC MOLECULES .2. PROTON MAGNETIC SHIELDING CONSTANTS IN H2O, NH3, CH4, AND CH3F [J].
ARRIGHINI, GP ;
MAESTRO, M ;
MOCCIA, R .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6411-+
[4]   SIMPLE EVALUATION OF PARAMAGNETIC PART OF PROTON MAGNETIC SHIELDING CONSTANT [J].
CHAN, SI ;
DAS, TP .
JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (07) :1527-&
[5]   SCF MO LCGO studies on hydrogen bonding: The hydrogen fluoride dimer [J].
Diercksen, Geerd H. F. ;
Eraemer, Wolfgang P. .
CHEMICAL PHYSICS LETTERS, 1970, 6 (05) :419-422
[6]   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
[7]  
Griffith J. S., 1964, THEORY TRANSITION ME
[8]  
HAMEKA HF, 1965, ADV QUANTUM CHEMISTR
[9]   VIBRATIONAL CORRECTIONS TO NUCLEAR-MAGNETIC SHIELDING AND SPIN-ROTATION CONSTANTS FOR HYDROGEN FLUORIDE - SHIELDING SCALE FOR 19F [J].
HINDERMA.DK ;
CORNWELL, CD .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (09) :4148-&
[10]  
HIRSCHFELDER JO, 1964, ADV QUANTUM CHEM, V1, P255