CAJ | 학술논문

在用多体项展式方法建立HDO分子解析势能函数的基础上,用准经典轨线(Quasi-classical trajectory, QCT)方法,研究了碰撞体系D+OH (A2∑+, v=0, j=0)在5个产物通道上的动力学特点. 结果表明:即使碰撞能量较低, D+OH (A2∑+, v=0, j=0)也不能形成长寿命络合物;交换反应D+OH→DH+O和D+OH→DO+H能在较宽的碰撞能量范围内发生, 且均为无阈能的放热反应,但其发生的几率不同,前者的反应截面明显大于后者;当碰撞能量进一步增大时(例如达到334.72 kJ/mol), 碰撞将诱导体系完全离解.
재용다체항전식방법건립HDO분자해석세능함수적기출상,용준경전궤선(Quasi-classical trajectory, QCT)방법,연구료팽당체계D+OH (A2∑+, v=0, j=0)재5개산물통도상적동역학특점. 결과표명:즉사팽당능량교저, D+OH (A2∑+, v=0, j=0)야불능형성장수명락합물;교환반응D+OH→DH+O화D+OH→DO+H능재교관적팽당능량범위내발생, 차균위무역능적방열반응,단기발생적궤솔불동,전자적반응절면명현대우후자;당팽당능량진일보증대시(례여체도334.72 kJ/mol), 팽당장유도체계완전리해.
Based on the analytical potential energy function of HDO constructed by Many-Body Expansion (MBE) method, the reaction dynamics of D+OH (A2∑+, v=0, j=0) in five product channels are all studied by Quasi-classical Trajectory (QCT) method. The results show that: long-lived complex compound can not be produced even if at low collision energy;both exchange reactions D+OH→DO+H and D+OH→DH+O without threshold energy will appear in a wide range of collision energy, but they occur with different probabilities, and the latter's reactive cross section is bigger than the former's;if further increasing the collision energy (e.g. up to 334.72 kJ/mol), D+OH→D+O+H will occur to the complete dissociation.