CDS&E: Mixed Quantum/Classical Theory for the Collisional Quenching of Interstellar Complex Organic Molecules

CDS

基本信息

批准号：
2102465
负责人：
Dmitri Babikov
金额：
$ 39.82万
依托单位：
Marquette University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2021
资助国家：
美国
起止时间：
2021-06-01 至 2024-05-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2102465&HistoricalAwards=false
关键词：
CDS&E Mixed Quantum Classical Theory

项目摘要

Dmitri Babikov of Marquette University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to predict the collisional quenching rates of several molecules important for astrochemical applications. These data, obtained for the relevant broad range of temperatures, will be delivered to the scientific community at large, and especially to astronomers, by means of publishing these data in the database BASECOL. Being incorporated into the radiation transfer codes presently in use in the astrophysics community, this information will enable astronomers to quantify the abundance of these molecules in pre-stellar cores and proto-stellar jets. The standard quantum calculations of rotationally inelastic collisions become prohibitively demanding at higher collision energies and for heavier molecules, such as the interstellar complex organic molecules (iCOMs). To overcome this obstacle, it is proposed to develop a practical computational treatment of scattering where the relative motion of collision partners is described classically, while their internal degrees of freedom (rotation, vibration) are still described quantum mechanically. This approach is expected to be both accurate and computationally affordable. For the successful quantitative interpretation of astrophysical observations it is imperative to know cross sections for collisional state-to-state excitation/quenching of the light-emitting molecules by typical background gasses, such as He and H2, across a broad range of temperatures. This information, however, is largely unavailable and there is no simple way of obtaining this from experiments. Dmitri Babikov is developing a mixed quantum/classical theory (MQCT) and a user-friendly suite of programs for efficient simulations of inelastic molecular collisions, capturing the effects of scattering phase important for differential cross-sections, translational-to-internal resonant energy transfer and revealing the role of PES anisotropy. In this project MQCT calculations of inelastic scattering will be carried out for several SOLIS molecules (seeds of life in space: includes methanol (CH3OH), methyl formate (HCOOCH3(, dimethyl ether (CH3OCH3(, acetaldehyde (CH3COH) and formamide (H2NCOH), colliding with He and H2 in temperature ranges that are typically found in solar-like proto-stars, and in interstellar and circumstellar environments.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.

马奎特大学的德米特里·巴比科夫（Dmitri Babikov）得到了化学理论，模型和计算方法计划的奖项，以预测几个分子的碰撞淬火率对星体化学应用重要。这些数据是针对广泛的温度获得的，将通过在数据库基本中发布这些数据，将这些数据传递给整个科学界，尤其是天文学家。该信息将被纳入当前在天体物理学群落中使用的辐射转移代码，使天文学家能够量化这些分子在固有核心和原始恒星喷气机中的丰富度。旋转非弹性碰撞的标准量子计算在较高的碰撞能和较重的分子（例如星际复合物有机分子（ICOM））上的要求变得过于要求。为了克服这一障碍，有人建议对散射进行实际计算处理，其中经典地描述了碰撞伴侣的相对运动，而它们的内部自由度（旋转，振动）仍在机械上描述了量子。预计这种方法既准确又计算负担得起。为了成功地对天体物理观测的定量解释，必须通过典型的背景气体（例如He and H2）在广泛的温度下了解碰撞状态对状态的激发/淬火分子的横截面。但是，这些信息在很大程度上是不可用的，并且没有简单的方法可以从实验中获得此信息。德米特里·巴比科夫（Dmitri Babikov并揭示了PES各向异性的作用。在这个项目中，将对多个溶质分子进行MQCT计算（太空中的种子：包括甲醇（CH3OH），甲基甲酸甲酸甲酯（HCOOCH3）（HCOOCH3（，二甲基）（CH3OCH3（CH3OCH3）），与HE和H2在温度范围内相撞，通常在太阳能原始明星以及星际和情节环境中发现。该奖项反映了NSF的法定任务，并被认为值得通过基金会的知识分子和广泛的评估来进行评估。影响审查标准。

项目成果

期刊论文数量（5）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Adiabatic Trajectory Approximation: A New General Method in the Toolbox of Mixed Quantum/Classical Theory for Collisional Energy Transfer

绝热轨迹近似：混合量子/经典理论工具箱中碰撞能量转移的一种新通用方法

DOI：
10.1021/acs.jpclett.2c03328
发表时间：
2023
期刊：
The Journal of Physical Chemistry Letters
影响因子：
0
作者：
Mandal, Bikramaditya;Joy, Carolin;Bostan, Dulat;Eng, Alexander;Babikov, Dmitri
通讯作者：
Babikov, Dmitri

MQCT2022 – A program for calculations of inelastic scattering of two molecules

MQCT2022 – 用于计算两个分子非弹性散射的程序