Calculation of NMR chemical shifts. III. Configuration interaction effects

✍ Scribed by H. Fukui

• Book ID: 104580906
• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 226 KB
• Volume: 23
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560230233

✦ Synopsis

Abstract

The theory for nuclear shielding including electron correlation effect is derived and applied to the hydrogen fluoride molecule. It is shown that about 20% of the paramagnetic contribution to nuclear shielding at nucleus F is due to electron correlation. Inclusion of electron correlation effect greatly improves the calculated values toward the experimental ones.