Revised Iterative Solution of Ground State of Double-Well Potential

The revised new iterative method for solving the ground state of Schroedingerequation is deduced. Based on Green functions defined by quadratures along a single trajectory thisiterative method is applied to solve the ground state of the double-well potential. The result iscompared to the one based on the original iterative method. The limitation of the asymptoticexpansion is also discussed.

无辐射跃迁理论进展(英文)

在本文中,我们将介绍运用第一性原理计算包含非谐效应或势能面锥形交叉情况下内转换速率的最新工作。我们同时计算了包含非谐效应的分子吸收和发射光谱,以检验量子化学方法计算得到势能面的准确性。势能面的锥形交叉对内转换过程的影响是学界广泛关注的焦点。本文将介绍如何在内转换速率计算的过程中考虑势能面锥形交叉的影响,并将之运用于吡嗪分子。本文运用绝热近似理论处理了另外一个重要的无辐射过程,分子的振动驰豫过程,并将这个理论应用于水二聚体和苯胺的振动弛豫速率的计算。