The orbital diamagnetic contribution to nuclear spin—spin coupling constants in the first- and second-row hydrides: An AB initio study

✍ Scribed by Richard E. Overill; Martyn F. Guest

• Publisher: Elsevier Science
• Year: 1983
• Tongue: English
• Weight: 321 KB
• Volume: 98
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(83)87156-5

✦ Synopsis

Ab initio calculations of the orbital diamagnetic contrrbutions to nuclear spin-spin coupling constants in the first-and second-row hydrides have been performed. The gaussian basis set dependence of this property has been studied and the effects of electron correlation have been investigated_ The interaction is found to make important contributions to geminal proton-proton couplings where it opposes the orbital pammagnetic term. * In table 4 of ref. [l] the SD contributions to J(H-F) in hydrogen fluoride should have been reported as -19.4. -175 and -17.0 Hz for calculations 1,2 and 3 respectively.