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 教授获得了化学系化学理论、模型和计算方法项目的奖项支持。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性质。其中一些分子，例如最简单的三原子离子 H3+，在宇宙的演化中发挥了关键作用。 Adamowicz 教授的 QM 计算将使用当今最强大的计算机来提供与实验天体化学/天体物理研究相关的分子的光谱跃迁和化学行为的结果。这项研究的主要工作将致力于开发新的 QM 计算方法，其精度可与当今实验测量的精度相匹配甚至超过。我们对天文世界的大部分了解都来源于原子和分子对电磁辐射的吸收、发射和散射。对原子和分子光谱（包括跃迁能量、强度和光偏振）的天文观测补充了实验室实验和 Adamowicz 小组的新理论计算，以更好地了解恒星大气及其演化。 Adamowicz 教授将让科学和非科学本科生参与现代计算方法的应用。他使该项目中开发的新软件可供更广泛的科学界使用。 Adamowicz 教授和他的团队正在开发新方法，利用第一原理量子力学来研究气相中小型和中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高到使用现有方法无法达到的准确度。第一个重点是主动空间多参考耦合簇方法，该方法可用于研究处于或远离平衡结构的基态和激发态分子。第二个重点是开发使用全电子显式相关高斯 (ECG) 函数进行分子计算的方法。基于玻恩-奥本海默 (BO) 近似的方法和非 BO 方法也正在开发中。心电图通过振动计算实现。 Adamowicz教授和他的团队正在应用新方法研究各种分子体系的性质和光谱，如HCO+、CH5+、H3+、HeH2+、HeH、LiHe+、BeH+、LiH2+等。这些对于星际化学非常重要。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

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