量子波包方法研究ohbr和h39;d,2反應(yīng)

1、湘潭大學(xué)碩士學(xué)位論文量子波包方法研究O+HBr和H+D反應(yīng)姓名：左國平申請學(xué)位級別：碩士專業(yè)：凝聚態(tài)物理指導(dǎo)教師：唐壁玉20050501湘潭大學(xué)碩士學(xué)位論文 II Abstract Molecular reaction dynamics is a science of studying microscopic feature and mechanism of chemical reaction

2、 in molecular and atomic level. It can provide basic knowledge for interpreting general phenomena in the chemical reactions, and become the base of the macroscopic reaction dynamics. The time -dependent and -independen

3、t quantum methods are two main methods employed in reactive scattering process. The advantage of time-independent method is that it can provide detailed state-to-state information, while time-dependent method can d

4、ecrease calculating time. In addition, the concept of the time-dependent method is simple, and can give classical-like explanation for results by propagation of wave packet. During the development of gas-phase reaction

5、dynamic, the reaction O+HBr and its variants have played a key role. As one of the prototypical hydrogen-atom-transfer reactions and heavy-light-heavy class of reaction, the reaction O+HBr and its variants are s

6、ignificance in theory and experiment. The collision H+(D+) with H2 (D2) is a basic iron-molecular collision, which has received more attention in theory and experiment. In this paper, the time-dependent wave pac

7、ket method is introduced in details, and is employed to study the dynamical behavior of O+HBr reaction. Initial state-specific total reaction probabilities are calculated and the influence of initial transition, vibratio

8、n and rotation excitation for the reaction is studied. The reaction integral cross section and rate constant is also studied. It is found the reaction occurs with essentially non-zero threshold energy, vibrational excita