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Calculation of the indirect nuclear spin—spin coupling constant in HD using a global operator representation of the Fermi contact operator

✍ Scribed by Jan Geertsen

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
289 KB
Volume
116
Category
Article
ISSN
0009-2614

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✦ Synopsis

Only pomt densI&

are sampIed when matnx elements of a delta funclron operator are evaluated Thus, the Ferrm contact contnbution to nuclear spin-spin couphng tensors IS very senslhve IO local ma ccurac~es of the wavefunctloas An alternauve expresslon for the delta function wiuch uses a global representauon of 6(r) linproves the agreement between calculated and expertmental couplmg constants, cspectally for small bti! sets The method IS illustrated for both small and large basis sets for the HD molecule rn a second-order polanzauon propasaror approach

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