Recent Developments in Radiationless Transitions

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。In this paper,we introduce recent works on the mathematical treatments and the first-principle calculations concerning the internal conversion rates for the cases with anharmonic potentials,and conical intersecting potentials.The simulations of absorption and emission spectra with anharmonic effects are also presented to check the validity of the potential energy surfaces obtained from the quantum chemical calculations.The effect of conical intersection on internal conversion has attracted considerable attention.In this paper a different approach is proposed and applied to pyrazine.Another important non-radiative process,molecular vibrational relaxation,is also treated by applying the adiabatic approximation to the ab initio anharmonic potential energy surfaces.The vibrational relaxation rates in water dimer and aniline are chosen to demonstrate the calculation

Review on the projection and study methods of ocean climate change

概述了目前预估的未来海洋气候变化状态,总结了在气候变化预估中常用的气候模式,包括简单概念性气候模式、中等复杂程度气候模式、气候系统模式和地球系统模式,介绍了海洋气候变化预估的多模式集合法和动力降尺度法。指出当前对一些对气候变化影响较大的区域海洋和气候系统自然变率的模拟预估研究还存在很多不足之处。高分辨率气候系统模式和基于多模式集合的概率预估可以在一定程度上减少海洋气候变化预估的不确定性,高分辨率气候模式的研发和概率预估的应用是当前的两个主要发展趋势。国家海洋局公益性行业科研专项(201505013