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Theoretical study of I2O

✍ Scribed by Igor Novak

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 107 KB
Volume: 9
Category: Article
ISSN: 1042-7163
DOI: 10.1002/(sici)1098-1071(1998)9:4<383::aid-hc6>3.0.co;2-9

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✦ Synopsis

We present high-level density functional calculations (DFT) on the unknown I 2 O 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 X 2 O series are discussed (X‫ס‬halogen).

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