Theoretical Studies on Formation Mechanism of Resonance States for Na+I2→Na++I2 System

Chemical Research in Chinese Universities ›› 2003, Vol. 19 ›› Issue (4): 481-483.

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Theoretical Studies on Formation Mechanism of Resonance States for Na+I₂→Na⁺+I₂ System

SUN Xiao-min¹, MA Wan-yong², CAI Zheng-ting¹, FENG Da-cheng¹

1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China;
2. Department of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250100, P. R. China

Received:2002-12-09 Online:2003-12-24 Published:2011-08-06
Supported by:
Supported by the National Natural Science Foundation of China(No.20173032) and the Ph.D. Special Research Foundation of Chinese Education Ministry.

Abstract

Abstract: 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+I₂→Na⁺+I₂ 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.

Key words: Ab initio, Scattering resonance state, Resonance energy, Resonance lifetime, Quantum, Dynamic and quantum chemical calculation

SUN Xiao-min, MA Wan-yong, CAI Zheng-ting, FENG Da-cheng. Theoretical Studies on Formation Mechanism of Resonance States for Na+I₂→Na⁺+I₂ System[J]. Chemical Research in Chinese Universities, 2003, 19(4): 481-483.

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Theoretical Studies on Formation Mechanism of Resonance States for Na+I₂→Na⁺+I₂ System

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