Ab initio and MNDO Calculations of Cyanu
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Valentin Feshin; Mikhail Konshin
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Article
📅
1996
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John Wiley and Sons
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English
⚖ 258 KB
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