Ab initio calculations of NMR parameters for diatomic molecules - An exercise in computational chemistry

被引:21
作者
Bryce, DL
Wasylishen, RE [1 ]
机构
[1] Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada
[2] Univ Alberta, Dept Chem, Edmonton, AB T6G 2G2, Canada
关键词
D O I
10.1021/ed078p124
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
[No abstract available]
引用
收藏
页码:124 / 133
页数:10
相关论文
共 85 条
[1]  
Atkins P., 2011, MOL QUANTUM MECH
[2]   CORRELATION OF F-19 CHEMICAL SHIELDING AND CHEMICAL-SHIFT NONEQUIVALENCE [J].
AUGSPURGER, JD ;
DYKSTRA, CE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (25) :12016-12019
[3]  
Bacskay GB, 1997, MOL PHYS, V91, P391, DOI 10.1080/00268979709482729
[4]  
BAKER MR, 1964, PHYS REV, V133, P1533
[5]   ABINITIO CALCULATION OF N-14 NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS [J].
BROWN, RD ;
HEADGORDON, MP .
MOLECULAR PHYSICS, 1987, 61 (05) :1183-1191
[6]   TEMPERATURE-DEPENDENT CHEMICAL SHIFTS IN NMR SPECTRA OF GASES [J].
BUCKINGHAM, AD .
JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (11) :3096-&
[7]  
Bühl M, 1999, J COMPUT CHEM, V20, P91, DOI 10.1002/(SICI)1096-987X(19990115)20:1<91::AID-JCC10>3.0.CO
[8]  
2-C
[9]   THE HYPERFINE SPECTRUM OF LIF [J].
CEDERBERG, J ;
OLSON, D ;
SOULEN, P ;
URBERG, K ;
TON, H ;
STEINBACH, T ;
MOCK, B ;
JARAUSCH, K ;
HAERTEL, P ;
BRESNAHAN, M .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1992, 154 (01) :43-50
[10]   HIGH-RESOLUTION SOLID-STATE F-19 NMR-SPECTROSCOPY AS A TOOL FOR THE STUDY OF IONIC FLUORIDES [J].
CLARK, JH ;
GOODMAN, EM ;
SMITH, DK ;
BROWN, SJ ;
MILLER, JM .
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1986, (09) :657-658