Rigorous Non-Born-Oppenheimer Variational Calculations of H3+ and Its Isotopomers

H3 及其同位素异构体的严格非玻恩奥本海默变分计算

• 批准号: 0518610
• 负责人: Ludwik Adamowicz
• 金额: $ 37万
• 依托单位: University of Arizona
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-08-15 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0518610&HistoricalAwards=false
• 关键词: Rigorous; Non; Born; Oppenheimer; Variational

Ludwik Adamowicz of the University of Arizona is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for research on the development and implementation of methods for carrying out direct, rigorous, variational non-Born-Oppenheimer (non-BO) calculations for H3+ and its isotopomers using explicitly correlated multi-particle Gaussian basis functions (ECGs). The project has two main foci. The first is the formal development of the theoretical model for non-BO calculations of three-nucleus molecular systems and the computational implementation of the theory. The second is the application of the method to study the rovibrational spectra of H3+ and its isotopomers. The proposed approach is the first to describe triatomic systems in excited rovibrational states in a non-BO context. Broader impacts of the project include the elevation of the predictive capabilities of molecular quantum mechanics in describing rovibrational properties of triatomic systems. The new capabilities which will result will allow, for the first time, consideration of chemical reaction processes without the confines of the BO approximation and are expected to have a broad impact on all of Chemistry.

亚利桑那大学的卢德威克·阿达莫维奇（Ludwik Adamowicz）得到了化学和计算化学计划的奖励，用于化学研究部，用于开发和实施方法，用于开发和实施方法，用于使用H3+及其同位素依赖的ecigit correleel corlelel corpartiestians进行直接，严格，变异的非生性 - 跨性别 - oppopenheimer（non-bo）计算。该项目有两个主要焦点。首先是用于三核分子系统非BO计算的理论模型的形式开发以及该理论的计算实施。第二个是该方法研究H3+及其同位素剂的旋转光谱的应用。所提出的方法是第一个在非BO环境中描述激发振动状态下的三位生系统的方法。该项目的更广泛的影响包括分子量子力学在描述三局系统的振动特性方面的预测能力。 将导致的新功能将首次允许考虑化学反应过程，而无需BO近似的限制，并有望对所有化学产生广泛的影响。