title: Theoretical acquirement of the red shift of nu(FH) upon complexation with Ne.
abstract: 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).
authors.affiliation: School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhongyuan Road 41(#), Zhengzhou 450007, China.
authors.forename: Guoqun
authors.initials: G
authors.lastname: Liu
authors.forename: Xianxi
authors.initials: X
authors.lastname: Zhang
mesh_terms: D006858:Hydrofluoric Acid; D006860:Hydrogen Bonding; D008956:Models, Chemical; D014732:Vibration
chemical_list: D006858:Hydrofluoric Acid