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To what extent do external fields and vibrational and isotopic effects influence NMR coupling constants across hydrogen bonds? two-bond Cl-N spin-spin coupling constants [(super 2h)J(sub Cl-N)] in model ClH:NH3 complexes
- Source :
- Journal of Physical Chemistry A. May 30, 2002, Vol. 106 Issue 21, 5385-5392
- Publication Year :
- 2002
-
Abstract
- EOM-CCSD calculations are performed to evaluate two-bond (super 35)Cl-(super 15)N spin-spin coupling constants [(super 2h)J(sub Cl-N)] across the hydrogen bond in ClH:NH3 complexes. The resulting effect of the external electric fields on the nature of the hydrogen bond is analyzed.
Details
- Language :
- English
- ISSN :
- 10895639
- Volume :
- 106
- Issue :
- 21
- Database :
- Gale General OneFile
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.123128104