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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >S_1-S_0 Internal Conversion in Ketene. 1. The Role of Conical Intersections
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S_1-S_0 Internal Conversion in Ketene. 1. The Role of Conical Intersections

机译：S_1-S_0丁烯的内部转化。 1.圆锥形交叉口的作用

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摘要

The role of conical intersections in the internal conversion (S_1 -> S_0) of photoexcited ketene (H_2CCO) is analyzed. The energy-minimized projection of a portion of the S_1(~1A")-S_0(~1A') seam of the conical intersection near the minimum energy-crossing point is studied as a function of the key internal coordinates R(C-C) and angle CCO. The characteristic parameters of the conical intersection points are used, to identify the two modes that evince the conical nature of the intersection, to determine the energy and singular part of the derivative coupling near the conical intersection, and to construct a transformation to diabatic states that rigorously removes the singularity in the derivative coupling. From the Franck-Condon region of the S_0 -> S_1 excitation, barrierless paths were identified on S_1 leading to R_e(A-tilde~1A"), the equilibrium geometry of S_1 ketene, and to R_(mex), the minimum energy point on the S_1-S_0 seam of conical intersection. Following internal conversion onto S_0 near R_(mex), the barrierless paths leading to R_e(X-tilde ~1A_1), the equilibrium geometry of ground-state ketene, were found.
机译：分析了圆锥形相交在光激发乙烯酮（H_2CCO）的内部转化（S_1-> S_0）中的作用。根据关键内部坐标R（CC）和R（CC）的函数研究圆锥形相交的S_1（〜1A“）-S_0（〜1A'）接缝的一部分在最小能量交叉点附近的最小能量投影使用圆锥形相交点的特征参数，识别出表明相交的圆锥形性质的两种模式，确定圆锥形相交附近的导数耦合的能量和奇异部分，并构造一个变换为绝热状态严格地消除了导数耦合中的奇点。从S_0-> S_1激发的Franck-Condon区域中，在S_1上确定了无障碍路径，导致了R_e（A-tilde〜1A“），即S_1烯酮的平衡几何，并到达R_（mex），即圆锥形交点的S_1-S_0接缝处的最小能量点。在内部转换为R_（mex）附近的S_0之后，发现了通向R_e（X-tilde〜1A_1）（基态乙烯酮的平衡几何形状）的无障碍路径。

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