The inclusion of correlation in the calculation of phosphorus NMR chemical shieldings

✍ Scribed by D. B. Chesnut; E. F. C. Byrd

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 543 KB
• Volume: 7
• Category: Article
• ISSN: 1042-7163
• DOI: 10.1002/(sici)1098-1071(199610)7:5<307::aid-hc5>3.0.co;2-8

✦ Synopsis

The effects of including correlation in the calculation of phosphorus nuclear magnetic resonance (NMR) chemical shielding has been investigated for a variety of molecules in the Hartree-Fock, second-order Mder-Plesset (MP2), and estimated infinite-order Merller-Plesset theory ab initio approaches in the gauge including atomic orbital (GIAO) scheme. The inclusion of correlation in the shielding calculations often leads

to significant changes from the Hartree-Fock theory and provides results that are in improved agreement with experiment.