Theoretical Chemical Models

理论化学模型

• 批准号: 9629964
• 负责人: John Pople
• 金额: $ 31.71万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-07-01 至 1999-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9629964&HistoricalAwards=false
• 关键词: Theoretical; Chemical; Models

Professor John Pople is supported by a grant from The Theoretical and Computational Chemistry Program to continue his research in the application of molecular orbital theory to a range of chemically important problems. Molecular orbital theory, as applied by Professor Pople has become an integral part of chemistry used not only by theoreticians, but also by a wide range of experimental chemists. His methods have proved to be an invaluable complimentary tool to much of experimental chemistry. Pople plans to continue his algorithm development and research in the following three areas: 1) Research will continue on the foundations of density functional theory. These include further investigations into density functional theory, where the two-electron density will be investigated. The aim of this work is to find improved exchange-correlation functionals. 2)The second area is concerned with extensions of theoretical thermochemistry. The aim here is to improve on the current model used to predict energies of small systems. Several areas which form the basis of the model will be examined and improved. 3) The third involves the use of Object Oriented Classes in scientific programming. This is a continuation of work begun in the previous grant period whose aim is to provide a more general implementation of post-Hartree-Fock correlation theories.

教授约翰波普尔是由资助的理论和 计算化学计划，继续他的研究， 分子轨道理论在一系列化学反应中的应用 重要的问题。 分子轨道理论，应用于教授 波普已经成为化学的一个组成部分，不仅被用于 理论家，但也被广泛的实验化学家。 他 方法已被证明是一个宝贵的补充工具， 实验化学 Pople计划继续他的算法开发和研究， 以下三个方面：1）研究将继续在基础上， 密度泛函理论 其中包括进一步调查 密度泛函理论，其中两个电子密度将是 研究了这项工作的目的是找到改进的 交换相关泛函 2)第二个领域是关于 理论热化学的扩展。 我们的目标是改善 目前用于预测小系统能量的模型。 几 我们会研究和改善模式的基础。 3)第三个涉及科学中面向对象类的使用 编程. 这是上一次赠款中开始的工作的延续 其目的是提供一个更普遍的实施， 后Hartree-Fock相关理论