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

基本信息

批准号：
1856702
负责人：
Ludwik Adamowicz
金额：
$ 43.5万
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：
2019
资助国家：
美国
起止时间：
2019-07-01 至 2025-01-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1856702&HistoricalAwards=false
关键词：
multireference coupled cluster method ground

项目摘要

Professor Ludwik Adamowicz of the University of Arizona is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry. His project is based on using fundamental principles of quantum mechanics (QM) in predicting chemical and physical properties of primordial molecular systems. Some of these molecules, for example, the simplest triatomic ion H3+, has played a pivotal role in the evolution of our universe. Professor Adamowicz's QM calculations will use the most powerful present-day computers to provide results pertaining to the spectral transitions and chemical behavior of molecules relevant to experimental astrochemical/astrophysical research. The major effort in this research will go to the development of new QM computational methods whose accuracy matches or even exceeds the accuracy of present-day experimental measurements. Most of our knowledge of the astronomical world is derived from the absorption, emission and scattering of electromagnetic radiation from atoms and molecules. Astronomical observations of atomic and molecular spectra, including transition energies, intensities, and light polarization, complement both laboratory experiments and the new theoretical calculations from the Adamowicz group to develop a better understanding of stellar atmospheres and their evolutions. Professor Adamowicz will engage both science and non-science undergraduate students in the application of modern computational methods. He makes the new software developed in this project available to the broader scientific community.Professor Adamowicz and his group are developing new methods that utilize first-principles quantum mechanics to study chemical and physical properties of small and medium-size molecular systems in the gas phase. The methods are expected to elevate the predictive capability of computational quantum chemistry to a level of accuracy unattainable using present-day approaches. The first focus is on an active-space multireference coupled-cluster method that can be applied to study molecules in their ground and excited states at and away from their equilibrium structures. The second focus is on developing methods for performing molecular calculations with all-electron explicitly correlated Gaussian (ECG) functions. Methods based on the Born-Oppenheimer (BO) approximation and non-BO methods are also being developed. The ECGs are implemented in rovibrational calculations. Professor Adamowicz and his group are applying the new methods to study properties and spectra of various molecular systems such as HCO+, CH5+, H3+, HeH2+, HeH, LiHe+, BeH+, LiH2+, etc.. These are all important to the interstellar chemistry of the universe from its primordial stages to the present.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

亚利桑那大学的Ludwik Adamowicz教授得到了化学理论，模型和计算方法计划的奖项。他的项目基于使用量子力学（QM）的基本原理来预测原始分子系统的化学和物理特性。例如，其中一些分子，例如最简单的三个离子H3+，在我们宇宙的进化中起了关键作用。 Adamowicz教授的QM计算将使用当前最强大的计算机来提供与与实验性星体化学/天体物理学相关的分子的光谱过渡和化学行为有关的结果。这项研究的主要努力将用于开发新的QM计算方法，其准确性匹配甚至超过了当今的实验测量的准确性。我们对天文世界的大多数知识都是从原子和分子的电磁辐射的吸收，发射和散射中得出的。对原子和分子光谱的天文观测，包括过渡能，强度和光性极化，都补充了实验室实验和Adamowicz组的新理论计算，以更好地理解对出色的气氛及其发展。 Adamowicz教授将与科学和非科学本科生一起使用现代计算方法的应用。他使该项目中开发的新软件可用于更广泛的科学界。ProfessorAdamowicz及其小组正在开发新的方法，这些方法利用第一原则量子力学研究气相中中小型分子系统的化学和物理性质。这些方法有望将计算量子化学的预测能力提升到使用当前方法无法实现的准确性水平。第一个焦点是一种活动空间多差耦合群集方法，该方法可以应用于其地面中的分子，并远离其平衡结构的激发态。第二个重点是开发使用明确相关的高斯（ECG）函数进行分子计算的方法。还开发了基于Born-Oppenheimer（BO）近似和非BO方法的方法。 ECG在旋转计算中实施。 Adamowicz教授和他的小组正在应用新方法来研究各种分子系统的属性和光谱，例如HCO+，CH5+，H3+，H3+，HEH2+，HEH2+，HEH，LIHE+，BEH+，LIH2+等。这些都是对宇宙阶段的重要阶段和奖励的奖励，这些都是重要的。使用基金会的智力优点和更广泛的影响评估标准进行评估。

项目成果

期刊论文数量（21）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

A quantum-mechanical non-Born–Oppenheimer model of a molecule in a strong magnetic field

强磁场中分子的量子力学非玻恩奥本海默模型

DOI：
10.1016/j.cplett.2020.138041
发表时间：
2020
期刊：
Chemical Physics Letters
影响因子：
2.8
作者：
Adamowicz, Ludwik;Stanke, Monika;Tellgren, Erik;Helgaker, Trygve
通讯作者：
Helgaker, Trygve

Fine structure of the beryllium P3 states calculated with all-electron explicitly correlated Gaussian functions

用全电子显式相关高斯函数计算铍 P3 态的精细结构

DOI：
10.1103/physreva.105.012813
发表时间：
2022
期刊：
Physical Review A
影响因子：
2.9
作者：
Stanke, Monika;Kędziorski, Andrzej;Adamowicz, Ludwik
通讯作者：
Adamowicz, Ludwik

Fine structure of the P2 energy levels of singly ionized carbon (C ii)

单电离碳 (C ii) P2 能级的精细结构

DOI：
10.1103/physreva.108.012812
发表时间：
2023
期刊：
Physical Review A
影响因子：
2.9
作者：
Stanke, Monika;Kędziorski, Andrzej;Nasiri, Saeed;Adamowicz, Ludwik;Bubin, Sergiy
通讯作者：
Bubin, Sergiy

Low-lying S2 states of the singly charged carbon ion

单电荷碳离子的低位 S2 态

DOI：
10.1103/physreva.102.062825
发表时间：
2020
期刊：
Physical Review A
影响因子：
2.9
作者：
Hornyák, István;Adamowicz, Ludwik;Bubin, Sergiy
通讯作者：
Bubin, Sergiy

Oscillator strengths and interstate transition energies involving 2S and 2P states of the Li atom

涉及 Li 原子 2S 和 2P 态的振荡器强度和态间跃迁能量

DOI：
10.1016/j.adt.2022.101559
发表时间：
2023
期刊：
Atomic Data and Nuclear Data Tables
影响因子：
1.8
作者：
Nasiri, Saeed;Liu, Jian;Bubin, Sergiy;Stanke, Monika;Kȩdziorski, Andrzej;Adamowicz, Ludwik
通讯作者：
Adamowicz, Ludwik