Subject Area物理化学
The dynamics of the prototype abstraction reaction Cl+H2 on new coupled potential energy surfaces
Zhang AJ(张爱杰); Han KL(韩克利); He GZ(何国钟)
Conference NameXXIII International Symposium on Molecular Beams
Conference Date2009-06-01
Conference Place中国
Funding Organization中国科学院大连化学物理研究所分子反应动力学国家重点实验室
AbstractThe kinetics of Cl+H2 has been the object of experimental and theoretical study for more than a century. Being a paradigm of the three-atom reaction system, such reaction has importance role in atmospheric chemistry and photochemical air pollution. An accurate potential energy surface is important for studying the reaction dynamics. In this work, a new set of global diabatic PESs has been fitted to the functional form proposed by Aguado and Paniagua[1] based on the 3800 ab initio points, which were calculated at the multi-reference configuration-interaction level with the Davidsion correction (icMRCI+Q)[2,3] using the augmented correlation-consistent polarized valence sextuple zeta (aug-cc-pV6Z)[4] basis set for chlorine and aug-cc-pV5Z basis set for hydrogen. The active space consisted of the seven valence orbitals which correspond to the 3s, 3p, 4s orbitals of chlorine atom and the 1s orbital of the hydrogen atoms. The transformation procedure we used was introduced in detail in Ref [5]. The dynamical calculations used the time-dependent wave packet calculations [6,7,8,9].
Document Type会议论文
Corresponding AuthorHan KL(韩克利)
Recommended Citation
GB/T 7714
Zhang AJ,Han KL,He GZ. The dynamics of the prototype abstraction reaction Cl+H2 on new coupled potential energy surfaces[C],2009:82/1.
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