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

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 the ion‐pair formation reaction Na + I2 → Na+ +...

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Veröffentlicht in:	Journal of the Chinese Chemical Society (Taipei) 2003-06, Vol.50 (3B), p.703-706
Hauptverfasser:	Cai, Zhengting, Ma, Wanyong, Sun, Xiaomin, Feng, Dacheng, Zhang, Donghui
Format:	Artikel
Sprache:	eng
Schlagworte:	Quantum dynamic and quantum chemical calculations Resonance energy Resonance lifetime Scattering resonance state
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Zusammenfassung:	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 the ion‐pair formation reaction Na + I2 → Na+ + I2−. Resonance energy and resonance width or lifetime for the first resonance peak were calculated. Resonance can be identified to Feshbach resonance, and the physical interpretation has been given.
ISSN:	0009-4536 2192-6549
DOI:	10.1002/jccs.200300100