Theoretical acquirement of the red shift of nu(FH) upon complexation with Ne

Guoqun Liu; Xianxi Zhang

doi:10.1016/j.saa.2007.05.055

Theoretical acquirement of the red shift of nu(FH) upon complexation with Ne

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Mar;69(3):917-20. doi: 10.1016/j.saa.2007.05.055. Epub 2007 May 25.

Authors

Guoqun Liu¹, Xianxi Zhang

Affiliation

¹ School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhongyuan Road 41(#), Zhengzhou 450007, China.

PMID: 17604680
DOI: 10.1016/j.saa.2007.05.055

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).

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Hydrofluoric Acid
Hydrogen Bonding
Models, Chemical*
Vibration

Substances

Hydrofluoric Acid