Multi-Reference State-Selective Coupled-Cluster Theory

多参考状态选择耦合簇理论

基本信息

  • 批准号:
    9734821
  • 负责人:
  • 金额:
    $ 23.72万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    1998
  • 资助国家:
    美国
  • 起止时间:
    1998-05-01 至 2001-10-31
  • 项目状态:
    已结题

项目摘要

Ludwik Adamowicz is supported by a grant from the Theoretical and Computational Chemistry Program to develop a state-selective multireference coupled-cluster approach to electron correlation in quantum chemistry. This method produces accurate potential energy surfaces of both ground and excited states, including bond making and breaking processes. This method will handle complete-active-space reference functions, incorporate spin adaptation and first-order response, and execute via an efficient production code. Additionally, several applications of the new methodology will be pursued, including the photophysics of nucleic acid bases, carbon clusters, and silicon clusters. One of the major goals of theoretical chemisty is the computation of potential energy surfaces of molecular excited states, of sufficient accuracy to describe the dynamics of transformations such as bond breakage and formation. Excited state processes play a major role in photochemistry, and thus have relevance in astrophysics as well as ultraviolet-induced reactions of nucleic acids.
Ludwik Adamowicz得到了理论和计算化学计划的资助,以开发一种用于量子化学中电子关联的状态选择性多参考耦合团簇方法。这种方法产生精确的基态和激发态的势能面,包括成键和断裂过程。该方法将处理完整的活动空间参考函数,包含自旋适应和一阶响应,并通过高效的生产代码执行。此外,还将探索新方法的几个应用,包括核酸碱基、碳团簇和硅团簇的光物理。理论化学的主要目标之一是计算分子激发态的势能面,具有足够的精度来描述键断裂和形成等转变的动力学。激发态过程在光化学中起着重要的作用,因此在天体物理学和紫外线诱导的核酸反应中都有重要意义。

项目成果

期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)

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Ludwik Adamowicz其他文献

Hydration of excess electrons trapped in charge pockets on molecular surfaces
  • DOI:
    10.1016/j.cplett.2006.11.097
  • 发表时间:
    2007-01-26
  • 期刊:
  • 影响因子:
  • 作者:
    Abraham F. Jalbout;R. Del Castillo;Ludwik Adamowicz
  • 通讯作者:
    Ludwik Adamowicz
Cyclododecane and cyclotridecane complexes with cobalt as potent histidine chelators: A theoretical study
  • DOI:
    10.1016/j.poly.2006.12.020
  • 发表时间:
    2007-07-23
  • 期刊:
  • 影响因子:
  • 作者:
    Bartosz Trzaskowski;Roberto Guzman;Ludwik Adamowicz
  • 通讯作者:
    Ludwik Adamowicz
Connecting a new non-adiabatic vibrational mass to the bonding mechanism of LiH: A quantum superposition of ionic and covalent states
  • DOI:
    10.1016/j.cplett.2015.04.062
  • 发表时间:
    2015-07-16
  • 期刊:
  • 影响因子:
  • 作者:
    Leonardo G. Diniz;Alexander Alijah;Ludwik Adamowicz;José R. Mohallem
  • 通讯作者:
    José R. Mohallem

Ludwik Adamowicz的其他文献

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{{ truncateString('Ludwik Adamowicz', 18)}}的其他基金

I-Corps: Highly-Accurate Chemical Simulations for the Energy Storage Industry
I-Corps:能源存储行业的高精度化学模拟
  • 批准号:
    2114713
  • 财政年份:
    2021
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Standard Grant
A multireference coupled-cluster method for ground and excited states calculations of interstellar molecules
星际分子基态和激发态计算的多参考耦合簇方法
  • 批准号:
    1856702
  • 财政年份:
    2019
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Continuing Grant
Catalyzing new international collaboration. US-Taiwan collaboration of experimental and theoretical study of rovibrational spectra of small hydrogen-containing molecules and ions.
促进新的国际合作。
  • 批准号:
    1444127
  • 财政年份:
    2015
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Standard Grant
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
  • 财政年份:
    2005
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Continuing Grant
U.S.-Poland Cooperative Research: Relativistic Molecular Quantum Mechanics Calculations without the Non-Born-Oppenheimer Approximation
美国-波兰合作研究:不使用非玻恩-奥本海默近似的相对论分子量子力学计算
  • 批准号:
    0332045
  • 财政年份:
    2003
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Standard Grant
U.S.-France Cooperative Research: Multi-Reference Self- Consistent Size Extensive Configuration Interaction
美法合作研究:多参考自洽尺寸广泛配置交互
  • 批准号:
    9603373
  • 财政年份:
    1997
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Standard Grant
U.S.-Mexico: Hydrolysis of Phosphate Esters
美国-墨西哥:磷酸酯的水解
  • 批准号:
    9313268
  • 财政年份:
    1994
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Standard Grant
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
  • 财政年份:
    1993
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Continuing Grant
U.S.-Mexico Cooperative Research: Hydrolysis of Phosphate Esters of Theoretical Study
美墨合作研究:磷酸酯水解的理论研究
  • 批准号:
    9016267
  • 财政年份:
    1991
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Standard Grant
U.S.-Poland Research on Spontaneous and Radiation Induced Tautomerism in Nucleic Acid Bases
美国-波兰关于核酸碱基自发和辐射诱导互变异构的研究
  • 批准号:
    9100935
  • 财政年份:
    1991
  • 资助金额:
    $ 23.72万
  • 项目类别:
    Standard Grant

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使用玻璃的全固态参比电极和pH复合电极的开发
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