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Dependence of the Interaction Potentials of Ar‐HF and N 2 ‐HF on HF Bond Length
Author(s) -
Chang HuanCheng,
Tao FuMing,
Tsang Susy N.,
Klmpcrer William
Publication year - 1995
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199500023
Subject(s) - chemistry , van der waals force , overtone , intermolecular force , ab initio , excited state , ab initio quantum chemistry methods , bond length , computational chemistry , basis set , molecular physics , atomic physics , molecule , spectral line , density functional theory , organic chemistry , astronomy , physics
We explore in detail the nature of the intermolecular interactions in two HF containing complexes, ArHF and N 2 HF, at vibrationally excited HF stretching states using both high overtone spectroscopic and ab initio computational methods. By using an infrared intracavity laser‐induced fluorescence technique, second overtone spectra of the two HF complexes have been obtained for the HF stretches and their combination modes with low‐frequency van der Waals vibrations. The two complexes show the same trend that both van der Waals bond strength and rotational constant increase smoothly with v of the HF stretch. The investigation of the intermolecular potential above minimum provides a rigorous test of ab initio calculations. In particular for the ab initio calculations using an efficient basis set incorporating bond functions, the technique reproduces reasonably well the anisotropy of the interaction potential of Ar and HF. It is found that the intermolecular potential depends strongly upon the HF bond length only at the linear Ar‐H‐F geometry.