Theoretical acquirement of the red shift of nu(FH) upon complexation with Ne.
Counterpoise (CP)-corrected geometry optimization and frequency calculation have been performed at MP2(FC) level of theory for the linear van der Waals complex FH...Ne. With the basis set 6-311++(2df, 3pd), CP-corrected frequency shift of nu(FH) is -0.4504 cm(-1), which agrees well with the experimental red shift of 0.4722 cm(-1).
Liu
Guoqun
G
School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhongyuan Road 41(#), Zhengzhou 450007, China.
Zhang
Xianxi
X
D006858:Hydrofluoric Acid; D006860:Hydrogen Bonding; D008956:Models, Chemical; D014732:Vibration
D006858:Hydrofluoric Acid