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Theoretical Comparison of the Linear and Bent Structures for the Weakly Bound CO 2 —HF Complex
Author(s) -
Chen ShyhJong,
Chen Cheng,
Hong YawShun
Publication year - 2006
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.200600069
Subject(s) - chemistry , bent molecular geometry , gaussian , density functional theory , crystallography , linear relationship , perturbation theory (quantum mechanics) , work (physics) , computational chemistry , thermodynamics , molecular physics , quantum mechanics , physics , statistics , mathematics , organic chemistry
Density‐functional theory method (DFT) B3LYP/6–311++G(3df,2pd) and Moller‐Plesset perturbation method (MP2) MP2/6–311++G(3df,2pd) of Gaussian 03 were selected for the theoretical study of weakly bound CO 2 —HF complex. In addition to the well‐known linear structure, the various bent structure complexes were also found in this work. The self‐consistent energy differences were only around 0.02 kJ/mol between the bent structure and linear structure by comparison. From the results of H‐bonding distance, dHF elongation and red shift of VHF vibration frequency, all the evidence shows that the H‐bonding effect in the bent structure is stronger than the linear structure. However, if one compares the Gibbs energy of the complex formation by temperature variation, it is very easily found that the linear form is favored under the thermal conditions of most temperatures whenever T ≥ 40 K. Such a fact is consistent with the former spectroscopic observed result of Klemperer et al.