Theoretical Studies on Formation Mechanism of Resonance States for Na+I_2→Na^++I_2^-System  

作　　者：SUNXiao-min MAWan-yong CAIZheng-ting FENGDa-cheng 

机构地区：[1]InstituteofTheoreticalChemistry,ShandongUniversity,Jinan250100,P.R.China [2]DepartmentofChemicalEngineering,ShandongInstituteofLightIndustry,Jinan250100,P.R.China

出　　处：《Chemical Research in Chinese Universities》2003年第4期481-483,共3页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China( No.2 0 1730 32 ) and the Ph.D.Special Research Foun-dation of Chinese Education Ministry

摘　　要：An extended linear combination of arrangement channels-scattering wave-function(LCAC-SW) quantum scattering dynamic method combined with ab initio quantum chemical calculation was used to study the formation mechanism of the resonance states for the collinear Na+I 2→Na ++I - 2 ion-pair formation process on Aten-Lanting-Los potential energy surface. The resonance energy and the resonance width or the lifetime for the first resonance peak were calculated. The resonance can be identified as the Feshbach type and the physical interpretation is given. The geometric structure of the resonance state for the title system has been optimized.An extended linear combination of arrangement channels-scattering wave-function(LCAC-SW) quantum scattering dynamic method combined with ab initio quantum chemical calculation was used to study the formation mechanism of the resonance states for the collinear Na+I 2→Na ++I - 2 ion-pair formation process on Aten-Lanting-Los potential energy surface. The resonance energy and the resonance width or the lifetime for the first resonance peak were calculated. The resonance can be identified as the Feshbach type and the physical interpretation is given. The geometric structure of the resonance state for the title system has been optimized.

关 键 词：Ab initio Scattering resonance state Resonance energy Resonance lifetime Quantum Dynamic and quantum chemical calculation 

分 类 号：O641.121[理学—物理化学]