EXCITED STATES OF BIOMOLECULES

这项研究将有助于理解 具有生物学意义的分子的电子结构。这 将有助于了解它们的相互作用和反应。 我们将研究激发态，试图理解 光和其他辐射对生物分子的影响。摄动 由激发态引起的，也参与了对 基态生物物理测量，例如，在 根的G张量。对这些的正确理解 我们将探索一些模型系统的微扰。方法 将使用从头算量子化学计算(与 需要时的相对论修正)。这将包括 分子轨道、构型相互作用和微扰 基态和激发态的理论计算 广义高斯轨道基组。这笔赠款的一个具体目的是 是端基为-CH=O或-的多烯的光谱研究 在视觉模型中很重要的CH=NH2+基团。研究 也将由一些双环杂原子系统组成，例如 吲哚。将开发一个计算G张量的程序，并 应用于一些简单的金属中心化合物以测试 常规解释和从头算的应用 接近。

This research will contribute to the understanding of the electronic structure of molecules of biological significance. This will aid in understanding their interactions and reactions. Excited states will be examined in an attempt to understand the effect of light and other radiation on biomolecules. Perturbations caused by excited states are also involved in interpretation of biophysical measurements on ground states, as for example, in the g-tensor of radicals. The correct interpretation of these perturbations will be explored for some model systems. The method to be used will be ab initio quantum chemical calculations (with relativistic corrections where needed). This will include molecular orbital, configuration interaction, and perturbation theory calculations for ground and excited states using an extensive Gaussian orbital basis set. A specific aim of this grant is the study of the spectra of polyenes with terminal -CH=O or - CH=NH2+ groups which are important in models of vision. Studies will also be made of some bicyclo heteroatom systems such as indole. A program to calculate g-tensors will be developed and applied to some simple metal centered compounds to test the conventional interpretation and the utility of the ab initio approach.