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Ludwik Adamowicz获得了化学系理论和计算化学项目的奖项，用于研究开发和实施方法，用于使用显式相关的多粒子高斯基函数（ECG）对H3+及其同位素进行直接，严格，变分的非Born-Oppenheimer（非BO）计算。该项目有两个主要重点。第一部分是三核分子系统非BO计算的理论模型的正式发展和理论的计算实现。第二部分是应用该方法研究H ~（3+）及其同位素的振转光谱。所提出的方法是第一个描述三原子系统的激发振转态在非BO上下文中。该项目的更广泛的影响包括提高分子量子力学在描述三原子系统的振转特性方面的预测能力。 由此产生的新功能将首次允许在不受BO近似限制的情况下考虑化学反应过程，预计将对所有化学产生广泛影响。