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|Title:||Theoretical study of I2O||Authors:||Novak, I.||Issue Date:||1998||Citation:||Novak, I. (1998). Theoretical study of I2O. Heteroatom Chemistry 9 (4) : 383-385. ScholarBank@NUS Repository.||Abstract:||We present high-level density functional calculations (DFT) on the unknown I2O molecule. The results suggest that the compound may be sufficiently stable for detection and synthesis. Our results also suggest that the DFT method is a reliable and computationally cheap alternative to G2, for estimating thermodynamic properties. The trends in relative stabilities within the HOX and X2O series are discussed (X=halogen). © 1998 John Wiley & Sons, Inc.||Source Title:||Heteroatom Chemistry||URI:||http://scholarbank.nus.edu.sg/handle/10635/95276||ISSN:||10427163|
|Appears in Collections:||Staff Publications|
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