Molecular integral of diamagnetic contribution to nuclear spin–spin coupling constant
- 1 December 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 73 (11) , 5718-5720
- https://doi.org/10.1063/1.440051
Abstract
Methods are presented for calculating the molecular integral of the title over the Cartesian Gaussians. They compute four‐center field or four‐center overlap integrals analytically and then perform the numerical integrations. They are faster and more accurate than the Monte Carlo integration method. The contributions of the title for H2, CH4, NH3, H2O, HF, and CO are also evaluated.Keywords
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