✦ LIBER ✦
A distributed electrostatic model for field gradients at nuclei in van der Waals molecules: application to complexes of HCl
✍ Scribed by A.D. Buckingham; P.W. Fowler; A.C. Legon; S.A. Peebles; E. Steiner
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 535 KB
- Volume
- 232
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A distributed model for the response of the electric field gradient at a nucleus to perturbation by external fields is proposed, and an implementation using perturbation of distributed multipole moments by a test nuclear quadrupole is described. Calculations on the HC1 and Cl2 molecules show the response of the electric field gradient at Cl to be dominated by induced c charge flow. Application to hydrogen-bonded complexes of HCl gives a qualitative explanation of 35C1 quadrupole coupling constants in B...HCl where B is a base such as H3N, HCN, CH3CN, H3P and OC.