Multi-Reference Coupled-Cluster Theory. Theoretical Study on Singly- and Doubly- Charged Elemental Cluster Anions

多参考耦合簇理论。

• 批准号: 9300497
• 负责人: Ludwik Adamowicz
• 金额: $ 16.47万
• 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: 1993
• 资助国家: 美国
• 起止时间: 1993-04-15 至 1996-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9300497&HistoricalAwards=false
• 关键词: Multi; Reference; Coupled; Cluster; Theory.

This project in the Theoretical and Computational Chemistry program in the Chemistry Division has two thrusts, first, the development of a new multi-reference coupled-cluster approach for obtaining correlated electronic energies and wave functions for atoms and molecules, and second, the computational implementation of this new approach in the study of mono- and dianions of elemental clusters of the elements carbon, silicon, gallium, and arsenic. The properties of these clusters which are being studied include their structures, their stable and metastable photoexcitations, and their photofragmentation pathways. These clusters may serve as models for solid semiconductor systems. %%% The currently available computational methods for describing the electronic and geometric structures of molecules are in need of considerable improvement to make them both more accurate and reliable as well as cheaper to use. This project involves just such advances, with applications to the study of gas-phase clusters comprised of carbon, silicon, gallium, or arsenic atoms.

This project in the Theoretical and Computational Chemistry program in the Chemistry Division has two thrusts, first, the development of a new multi-reference coupled-cluster approach for obtaining correlated electronic energies and wave functions for atoms and molecules, and second, the computational implementation of this new approach in the study of mono- and dianions of elemental clusters of the elements carbon, silicon, gallium, and arsenic. 这些正在研究的簇的特性包括它们的结构，稳定和亚稳定的光兴奋剂及其光碎片途径。 这些簇可以用作固体半导体系统的模型。 %% %%当前可用的计算方法来描述分子的电子和几何结构，需要大量改进，以使它们更加准确，更可靠，并且可以使用更便宜。 该项目仅涉及此类进步，并应用了由碳，硅，镀和砷原子组成的气相簇的研究。