Dynamics of the Ionization Processes of Benzene−H2O Clusters: A Direct ab Initio Dynamics Study
Dynamics of the Ionization Processes of Benzene−H2O Clusters: A Direct ab Initio Dynamics Study
复制标题
苯−H2O团簇电离过程的动力学：直接从头算动力学研究
DOI：
10.1021/jp981464a
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发表时间：
1998
影响因子：
2.9
通讯作者：
Manabu Igarashi
中科院分区：
文献类型：
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作者：
H. Tachikawa;Manabu Igarashi
用从头算直接动力学方法研究了苯−水团簇BZ(H2O)n(n=1和2)的电离过程。对BzH2O1：1中性络合物的从头计算表明，在最小能量结构中，水氢指向苯环的质量中心(偶极取向形式)。由苯的−-H2O质心距计算的势能曲线表明，H2O分子与苯环结合较弱。受偶极取向约束的阳离子体系BzH2O+的势能曲线是纯排斥的，而氧取向体系的势能曲线有一个相当深的势垒。该络合物有一个宽的Frank−密码子(FC)区域用于电离。用从头算直接动力学方法研究了BzH2O络合物的电离过程动力学。共选择FC区的11个点作为初始点。轨迹都是从……开始的。
Ionization processes of benzene−water cluster Bz(H2O)n (n = 1 and 2) have been studied by means of direct ab initio dynamics calculations. The ab initio calculations for the BzH2O 1:1 neutral complex show that in the minimum energy structure the water hydrogens point toward the center of mass of the benzene ring (the dipole orientation form). The potential energy curve calculated as a function of the benzene−H2O center of mass distance (Rcm) indicates that the H2O molecule is weakly bound to the benzene ring. The potential energy curve for the cationic system BzH2O+ constrained to the dipole orientation form is purely repulsive, whereas the curve calculated for the oxygen orientation form has a fairly deep well. The complex has a wide Franck−Condon (FC) region for the ionization. Dynamics of the ionization process of the BzH2O complex was studied by means of direct ab initio dynamics calculations. A total of 11 points in the FC region were chosen as initial points. The trajectories started from both the e...