- 作者: 張煥正 ; 陶福明 ; 曾雁萍 等
- 作者服務機構: 中央研究院原子與分子科學研究所
- 中文摘要: We explore in detail the nature of the intermolecular interactions in two HF containing complexes, ArHF and N/sub 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.
- 英文摘要: --
- 中文關鍵字: Intermolecular Interaction; Hydrogen Fluoride; Ab Initio Calculation; Van Der Waals Vibration; Bond Length
- 英文關鍵字: 分子間交互作用;氟化氫;從頭開始計算法;凡得互振動;鍵長