New Methods in Spectroscopy and Dynamics of Molecules

埃里克·海勒教授得到了 理论和计算化学课程执行 分子光谱学和动力学领域的研究。 这一理论研究将对 加深了我们对分子过程的基本理解 参与化学反应。 几个不同但相互关联的研究领域， 含时量子力学领域，半经典 方法、分子光谱学和量子混沌学将是 探讨了 一种新的非常快的量子传播方法将 发展。 用于处理高能量的基组技术 将研究非谐动力学。 新方法理论 将开发无辐射过渡， 经典的轨迹，以更高的精度使用。 深 系统间交叉中的隧穿矩阵元素， 非垂直光谱将被分析为潜在的 半经典相空间工具 高光谱 非谐的和可能是经典的混沌分子， 例如，乙炔的全SEP光谱，将在 电子光的含时波包图像 谱 本征态中的疤痕理论将是 扩展到包括非线性动力学。 拉曼光谱和 还将研究多发色团分子的动力学。

Professor Eric Heller is supported by a grant from the Theoretical and Computational Chemistry Program to perform research in the area of molecular spectroscopy and dynamics. This theoretical research will have a major impact on furthering our fundamental understanding of molecular processes involved in chemical reactions. Several distinct but interrelated lines of research in the areas of time dependent quantum mechanics, semiclassical methods, molecular spectrosocpy, and quantum chaology will be explored. A new and very fast quantum propagation method will be developed. A basis set technique for treating high energy anharmonic dynamics will be studied. New methods in theory of radiationless transitions will be developed which allow classical trajectories to be used with greater accuracy. Deep tunneling matrix elements in intersystem crossing and nonvertical spectroscopy will be analyzed as potential semiclassical phase space tools. The spectra of highly anharmonic and possibly classically chaotic molecules, for example the full SEP spectrum of acetylene, will be studied in light of the time dependent wavepacket picture of electronic spectroscopy. The theory of scars in eigenstates will be extended to include nonlinear dynamics. The Raman spectra and dynamics of multi-chromophore molecules will also be studied.