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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Non-adiabatic dynamics studies of the K(4p(2)P) + H-2(X-1 sigma+g) reaction based on new diabatic potential energy surfaces
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Non-adiabatic dynamics studies of the K(4p(2)P) + H-2(X-1 sigma+g) reaction based on new diabatic potential energy surfaces

机译：基于新的型型型型态势能量表面的K（4P（2）P）+ H-2（X-1 Sigma + G）反应的非绝热动力学研究

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摘要

Global diabatic potential energy surfaces (PESs) of the KH(2)system corresponding to the ground (1(2)A ') and first excited (2(2)A ') states were constructed for the first time. Inab initiocalculations, the MRCI-F12 method with AVTZ and def2-QZVP basis sets was adopted and 17 865ab initioenergy points were calculated. The mixing angle, which is used to obtain the diabatic energies, was calculated by the molecular properties of the transition dipole moment. The diabatic PESs were fitted individually by the permutation invariant polynomial neural network method and the topographical features of the diabatic PESs are discussed in detail. The non-adiabatic dynamics studies of the K(4p(2)P) + H-2(v(0)= 0, 1,j(0)= 0) reaction were carried out using the APH method based on the new diabatic PESs. The collision reaction processes K(4p(2)P) + H-2(v(0)= 0, 1,j(0)= 0) -> H + KH and the quenching processes K(4p(2)P) + H-2(v(0)= 0, 1,j(0)= 0) -> K(4s(2)S) + H(2)were studied at the state-to-state level of theory. For the reaction process, the dynamics results indicated that the vibrational excitation of H(2)was significantly more effective at promoting the reaction than the translational energy. In addition, the differential cross-sections were forward-biased scattering, which indicated that the direct abstraction mechanism plays a dominant role in the reaction. For the quenching process, the vibrational excitation of H(2)molecules could improve the quenching efficiency obviously.
机译：对应于地面（1（2）'）和首先激发（2（2）A'）状态的KH（2）系统的全局蛋白质型电位能量表面（PES）是由第一次构建的。采用Inab initioCalculation，采用了具有AVTZ和DEF2-QZVP基础组的MRCI-F12方法，并计算了17个865Ab初始能源点。通过转变偶极矩的分子特性计算用于获得糖尿病能量的混合角度。通过置换不变多项式神经网络方法单独装配糖尿病PES，详细讨论了糖​​尿病PES的地形特征。 K（4p（2）p）+ h-2（v（0）= 0,1，j（0）= 0）反应的非绝热动力学研究使用基于新的糖尿病的APH方法进行帕梅尔。碰撞反应过程K（4p（2）p）+ H-2（V（0）= 0,1，j（0）= 0） - > h + kh和淬火过程K（4p（2）p） + H-2（v（0）= 0,1，j（0）= 0） - > K（4s（2）s）+ h（2）在状态到状态的理论水平上进行。对于反应过程，动力学结果表明H（2）的振动激发在促进反应方面明显更有效地比平移能量更有效。另外，差分横截面是正向偏置的散射，这表明直接抽取机制在反应中起着显着作用。对于淬火过程，H（2）分子的振动激发可以明显提高淬火效率。

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    Li Wentao; Wang Xuemei; Zhao Hailin; He Di;

  • 作者单位

    Chinese Acad Sci Dalian Inst Chem Phys Ctr Theoret &

    Computat Chem Dalian 116023 Peoples R China;

    Weifang Univ Sci &

    Technol Shouguang 262700 Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys Ctr Theoret &

    Computat Chem Dalian 116023 Peoples R China;

    Ludong Univ Sch Phys &

    Optoelect Engn Yantai 264025 Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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