On molecular orbital theories of NMR che
β
R. Ditchfield
π
Article
π
1972
π
Elsevier Science
π
English
β 312 KB
Carbon and proton NhfR chemical shifts are calculated for some small polyntomic molecules using ab-initio rnolecu!nr orbital theory with a minimal basis set of gauge invaiant atomic orbit& (GWO). The results are compared with those obtained without gauge factor!; and both sets of calculated values a