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Analysis of the effect of the electronic structure of the Cl atom in complexes of chlorides of group IV elements on 35Cl NQR frequency and asymmetry parameter

✍ Scribed by O.Kh. Poleshchuk; J.N. Latosińska; B. Nogaj


Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
377 KB
Volume
380
Category
Article
ISSN
0022-2860

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Ab initio molecular orbital calculations of the (CNCI), (cyanuric chloride; 2,4,6-trichloro-1,3,5-triazine) molecule were performed at the RHF/6-31G\* level. The "CI NQR frequency and asymmetry parameter of the EFG at the 35CI nucleus were calculated from the total populations of the CI atom valence