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Theoretical acquirement of the red shift of nu(FH) upon complexation with Ne
1School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhongyuan Road 41(#), Zhengzhou 450007, China.
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).
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