Advances in Coupled-Cluster Theory with Molecular Applications

耦合簇理论及其分子应用的进展

• 批准号: 0242354
• 负责人: John Stanton
• 金额: $ 34.5万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-04-01 至 2006-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0242354&HistoricalAwards=false
• 关键词: Advances; Coupled; Cluster; Theory; Molecular

John Stanton of the University of Texas is supported by the Theoretical and Computational Chemistry Program to develop and apply new theoretical methods for the treatment of radicals and biradicals. The methods are based on coupled-cluster theory, which emphasizes highly accurate treatments, and the applications are transient molecular species, which require a balanced description of several electronic configurations. In addition, models for the treatment of electronic spectra that involve nonadiabatic vibronic coupling effects will be developed, and accurate calculations of vibrational levels on excited state potential energy surfaces will be performed.Radical species play a central role in many areas of chemistry, included organic chemistry, combustion processes, and atmospheric and interstellar chemistry. The new techniques developed in this research project will allow extremely accurate and reliable predictions of the properties of these species. Easy-to-use computer programs will be developed that incorporate these new techniques and that allow for future, routine application to related problems.

德克萨斯大学的John Stanton得到了理论和计算化学计划的支持，以开发和应用新的理论方法来处理自由基和双自由基。 该方法是基于耦合簇理论，强调高度精确的治疗，和应用程序是瞬态分子物种，这需要一个平衡的描述几个电子配置。 此外，还将建立涉及非绝热电子振动耦合效应的电子光谱处理模型，并精确计算激发态势能面上的振动能级。自由基在许多化学领域中起着中心作用，包括有机化学、燃烧过程、大气和星际化学。 这项研究项目开发的新技术将允许对这些物种的特性进行非常准确和可靠的预测。 将开发出易于使用的计算机程序，这些程序将结合这些新技术，并允许将来对相关问题进行常规应用。