Theoretical Study on the Scattering Resonance States for I+HI (v=0)→IH(v′=0)+I System

Abstract

Abstract: The ab initio partial potential energy surface is calculated on QCISD(T)//MP2 level for heavy-light-heavy I⁺HI(ν=0)→IH(ν′=0)+I system. For H and I atom, 6-311++GG^** basis set and SDD basis set including the relativistic effect are used separately. The scattering resonance states are found for the title system and the six scattering resonance states are identified as the Feshbach type in the collision energy range from 0 to 0.58 eV which are compared with the theoretical results of quantum scattering and the experimental ones of threshold photodetachment spectroscopy. The partial potential energy surface can reveal effectively the mechanism of the scattering resonance states formation.

Key words: Heavy-light-heavy system, Partial potential energy surface, Scattering resonance states, Ab initio

CLC Number:

O641

TrendMD:

SUN Xiao-Min, WANG Hua-Yang, CAI Zheng-Ting, FENG Da-Cheng, BIAN Wen-Sheng . Theoretical Study on the Scattering Resonance States for I⁺HI (v=0)→IH(v′=0)+I System[J]. Chem. J. Chinese Universities, 2004, 25(9): 1702.

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Theoretical Study on the Scattering Resonance States for I⁺HI (v=0)→IH(v′=0)+I System

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