高等学校化学学报

高等学校化学学报

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HXeBr分子的振动频率和离解途径的理论研究

朱华1 , 谢代前2   

    1. 四川大学化学学院, 成都 610064;
    2. 南京大学化学化工学院, 理论与计算化学研究所介观化学实验室, 南京 210093
  • 收稿日期:2006-12-01 修回日期:1900-01-01 出版日期:2008-01-10 发布日期:2008-01-10
  • 通讯作者: 朱华

Theoretical Studies on Vibrational Frequencies and Decomposition Channels of HXeBr

ZHU Hua1* , XIE Dai-Qian2   

    1. College of Chemistry, Sichuan University, Chengdu 610064, China;
    2. Laboratory of Mesoscopic Chemistry, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
  • Received:2006-12-01 Revised:1900-01-01 Online:2008-01-10 Published:2008-01-10
  • Contact: ZHU Hua

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被引次数

4

摘要： 采用MP2和CCSD(T)方法对HXeBr分子的振动光谱进行了理论研究. 计算结果表明, 经非谐性和基质效应修正后的H—Xe伸缩振动、弯曲振动以及Xe—Br伸缩振动频率分别为1492, 509和174 cm-1, 与实验结果吻合得较好. 此外分别采用单参考组态的CCSD(T)方法和多参考组态耦合簇(MR-AQCC)方法研究了HXeBr分子的稳定性和离解途径. 研究结果表明, 离解途径HXeBr→Xe＋HBr和HXeBr→H＋Xe＋Br的能垒分别为1.39和0.89 eV, 三体离解途径是HXeBr分子的主要离解途径.

关键词: HXeBr分子, 振动频率, 离解途径

Abstract: Ab initio calculations at the MP2 and CCSD(T) levels of theory were performed to analyze the equilibrium structure and vibrational spectra of HXeBr compound. The calculated vibrational frequencies, corrected for anharmonicity and matrix effects, are 1492 cm-1(H—Xe stretching), 509 cm-1(bending) and 174 cm-1(Xe—Br stretching). These are in good agreement with the observed values. The energetic stabilities and decomposition channels(HXeBr→Xe+HBr and HXeBr→H+Xe+Br) are calculated via single-configurational CCSD(T) and multireference averaged quadratic coupled-cluster(MR-AQCC) methods, respectively. The calculation results indicate that the energy barrier for HXeBr→Xe+HBr and HXeBr→H+Xe+Br is 1.39 and 0.89 eV, respectively. The three-body decomposition channel is found to be the dominate decomposition channel for HXeBr.

Key words: Compound HXeBr, Vibrational frequency, Decomposition Channel

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