Semi-empirical Molecular Orbital (MOPAC) Studies of Properties and Reactions of Organic and Inorganic Molecules

有机和无机分子的性质和反应的半经验分子轨道 (MOPAC) 研究

• 批准号: 8952210
• 负责人: Melvin Zandler
• 金额: $ 1.29万
• 依托单位: Wichita State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-11-15 至 1991-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8952210&HistoricalAwards=false
• 关键词: Semi; empirical; Molecular; Orbital; MOPAC

Computers and software are emerging that allow quantum mechanical models to be rapidly and inexpensively applied to molecules and systems large enough to be of interest to organic, inorganic and biochemists. By the use of workstations and commercial software, this project will give undergraduate students hands-on exposure to computational models and methods within the framework of the existing laboratory curriculum. This Instrumentation and Laboratory Improvement award from the Chemical Instrumentation Program will help the Department of Chemistry at Wichita State University to acquire computer equipment that will be used to enhance undergraduate laboratory instruction.

计算机和软件正在涌现，使量子力学模型能够快速而廉价地应用于足够大的分子和系统，以至于有机、无机和生物化学家都感兴趣。通过使用工作站和商业软件，该项目将使本科生在现有实验课程的框架内亲身接触计算模型和方法。化学仪器计划颁发的这项仪器和实验室改进奖将帮助威奇托州立大学化学系获得计算机设备，这些设备将用于加强本科实验室教学。