Hossein Tavakol, Fahimeh Hassani, Akram Mollaei-Renani

2014

RSC Advances

4

88

47540-47548

Royal Society of Chemistry

CCSD, CCSD (T), MP2, CAM-B3LYP and WB97XD calculations were employed to disclose 
the conceivable existence of new noble gas molecules, XKrOH (X= F, Cl, Br and I). The 
calculations were used to present the optimized geometries, vibrational modes, molecular 
properties, thermodynamic and kinetic stabilities and