计算机量子化学计算焓,本科毕业论文--量子化学计算的基本原理及应用.doc

本科毕业论文

题 目：

院 (部)：理学院专 业：应用物理学

班 级：光电0

姓 名：学 号：200指导教师：

完成日期：20年月日目录II

ABSTRACT································································III

1 前 言

1.11

1.2量子化学计算软件··························································2

1.3量子化学计算的研究意义····················································3

2 量子化学计算的基本原理

2.1 薛定谔方程································································4

2.2密度泛函理论 MollerPlesset(MP)方法.4 量子化学计算的基本方法···················································8

3 量子化学的应用

3.1在能源研究中的应用·······················································14

3.2在材料研究中的应用·······················································18

3.3在生物大分子研究中的应用·················································18

4 结 论····································································20

谢 辞文献摘 要

量子力学计算通过求解薛定谔方程研究分子的性质。量子化学的研究范围包括稳定和不稳定分子的结构、性能；分子与分子之间相互反应等问题。在物理和化学上都有广泛的应用，特别是用来研究分子和凝聚态的性质，是凝聚态物理和计算化学领域最常用的方法之一。 Moller Plesset(MP)方法离子电池研究中的应用Moller Plesset(MP)方法

ABSTRACT

Quantum mechanics is calculated through studying the schrodinger equation. The scope of Quantum mechanics chemical research includes stable and unstable molecular structure and performance, The interaction between the molecules and molecular reactions. Quantum mechanics calculation in physics and chemistry are widely used for research, especially in the properties of molecular and condensed matter physics, it is one of the most commonly used methods of the condensed matter physics and calculation chemistry field. Through the calculation the reaction process of molecular, its energy and structure can be obtained, and like experiments as a powerful research method, also conduce to experiment.This paper describes the Schrodinger equation and then extended to the density functional theory and Moller Plesset (MP) method, listed a variety of quantitative calculation and analysis of various calculation methods, and finally introduced the measure in quantitative terms in all fields of application, a detaile