Theoretical Study on the Formation Mechanism of Resonance State for Na+I2→Na++I2+ System

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (9): 1776.

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Theoretical Study on the Formation Mechanism of Resonance State for Na+I₂→Na⁺+I₂⁺ System

CAI Zheng-Ting¹, MA Wan-Yong², SUN Xiao-Min¹, FENG Da-Cheng¹

1. Institueof Theoretical Chemistry, Shandong University, Jinan 250100, China;
2. Departmentof Chemical Engineering, Shandong Instituteof Light Industry, Jinan 250100, China

Received:2002-04-16 Online:2002-09-24 Published:2002-09-24

Abstract

Abstract: An extended LCAC-SW(Linear Combination of Arrangement Channels-Scattering Wavefunction) quantum scattering dynamic method combined with ab initio quantum chemical calculations has been used to study the formation mechanism of the resonance states for ion-pair formation reaction Na+I₂→Na⁺+I₂⁺. Resonance energy and width or lifetime for the first resonance peak were calculated. Resonance can be identified to Feshbach resonance and the physical interpretation was given.

Key words: Ion-pair formation reaction, Quasi-bound Ssate, LCAC-SW method, Ab initio

CLC Number:

O641

TrendMD:

CAI Zheng-Ting, MA Wan-Yong, SUN Xiao-Min, FENG Da-Cheng. Theoretical Study on the Formation Mechanism of Resonance State for Na+I₂→Na⁺+I₂⁺ System[J]. Chem. J. Chinese Universities, 2002, 23(9): 1776.

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Theoretical Study on the Formation Mechanism of Resonance State for Na+I₂→Na⁺+I₂⁺ System

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