Stereodynamic control of cold rotationally inelastic CO + HD collisions

文献信息

发布日期 2021-08-11
DOI 10.1039/D1CP02755G
影响因子 3.676
作者

Pablo G. Jambrina, Naduvalath Balakrishnan, F. Javier Aoiz


查看原文

摘要

Quantum control of molecular collision dynamics is an exciting emerging area of cold collisions. Co-expansion of collision partners in a supersonic molecular beam combined with precise control of their quantum states and alignment/orientation using Stark-induced Adiabatic Raman Passage allows exquisite stereodynamic control of the collision outcome. This approach has recently been demonstrated for rotational quenching of HD in collisions with H2, D2, and He and D2 by He. Here we illustrate this approach for HD(v = 0, j = 2) + CO(v = 0, j = 0) → HD(v′ = 0, j′) + CO(v′ = 0, j′) collisions through full-dimensional quantum scattering calculations at collision energies near 1 K. It is shown that the collision dynamics at energies between 0.01–1 K are controlled by an interplay of L = 1 and L = 2 partial wave resonances depending on the final rotational levels of the two molecules. Polarized cross sections resolved into magnetic sub-levels of the initial and final rotational quantum numbers of the two molecules also reveal a significant stereodynamic effect in the cold energy regime. Overall, the stereodynamic effect is controlled by both geometric and dynamical factors, with parity conservation playing an important role in modulating these contributions depending on the particular final state.

相关文献

Fermi resonance in solvated H3O+: a counter-intuitive trend confirmed via a joint experimental and theoretical investigation

Qian-Rui Huang, Tomoki Nishigori, Marusu Katada, Asuka Fujii, Jer-Lai Kuo

2018-04-30 Paper

DOI: 10.1039/C8CP02151A

Ammonolysis of ketene as a potential source of acetamide in the troposphere: a quantum chemical investigation

Saptarshi Sarkar, Subhasish Mallick, Pradeep Kumar, Biman Bandyopadhyay

2018-04-25 Paper

DOI: 10.1039/C8CP01650J

Performance of PELDOR, RIDME, SIFTER, and DQC in measuring distances in trityl based bi- and triradicals: exchange coupling, pseudosecular coupling and multi-spin effects

Andreas Meyer, Jean Jacques Jassoy, Sebastian Spicher, Andreas Berndhäuser, Olav Schiemann

2018-05-01 Paper

DOI: 10.1039/C8CP01276H

UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory

Š. Sršeň, D. Hollas, P. Slavíček

2018-01-31 Paper

DOI: 10.1039/C8CP00199E

Virtually imprinted polymers (VIPs): understanding molecularly templated materials via molecular dynamics simulations

F. A. Moura, P. Alves da Silva Autreto, D. S. Galvão

2018-02-19 Paper

DOI: 10.1039/C7CP08284C

Theoretical insights into the reactivity of Fe-based catalysts for water oxidation: the role of electron-withdrawing groups

Penglin Xu, Shaojin Hu, Hou-Dao Zhang, Xiao Zheng

2018-04-30 Paper

DOI: 10.1039/C8CP00687C

Solvation-controlled lithium-ion complexes in a nonflammable solvent containing ethylene carbonate: structural and electrochemical aspects

Michiru Sogawa, Hikaru Kawanoue, Yanko Marinov Todorov, Daisuke Hirayama, Hideyuki Mimura, Nobuko Yoshimoto, Masayuki Morita, Kenta Fujii

2018-02-09 Paper

DOI: 10.1039/C7CP08511G

Adsorption of alcohols and hydrocarbons on nonstoichiometric cementite{010} surfaces

David Muñoz Ramo, Stephen J. Jenkins

2018-05-03 Paper

DOI: 10.1039/C8CP01028E

A molecular dynamics study of the complete binding process of meropenem to New Delhi metallo-β-lactamase 1

Juan Duan, Chuncai Hu, Jiafan Guo, Lianxian Guo, Jia Sun, Zuguo Zhao

2018-02-14 Paper

DOI: 10.1039/C7CP07459J

您可能还喜欢

化合物问答

2-(甲基磺酰基)嘧啶-5-胺(CAS号:56621-92-2)适用哪些法规指南?

该化合物适用的法规指南包括GHS(全球化学品统一分类和标签制度)分类为特定目标器官毒性-单次接触类别3;根据欧盟REACH法规,该化合物需要进行注册和评估;在美...

56621-92-22-(Methylsulfonyl)py...
化合物问答

在合成中是否有4-(4-氯苯基)-1H-咪唑(CAS号:35512-29-9)的替代品?

在合成中,可以考虑使用一些类似的化合物作为4-(4-氯苯基)-1H-咪唑的替代品,如4-(4-溴苯基)-1H-咪唑或4-(4-甲氧基苯基)-1H-咪唑。这些化合...

35512-29-94-(4-Chlorophenyl)-1...
化合物问答

什么是N~2~-甲基丙氨酸酰胺(CAS号:32012-16-1)?

N~2~-甲基丙氨酸酰胺是一种有机化合物,其化学名为2-(Methylamino)propanamide。它是一种酰胺类化合物,分子式为C4H10N2O,相对分...

32012-16-12-(Methylamino)propa...
化合物问答

如何处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料?

处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料时,应首先确保遵循相关法规要求,如GHS和REACH等。通常,废液应先进行...

1956341-96-0N-Benzyloxetan-3-ami...
化合物问答

4-bromo-2-chloro-6-methylbenzoic acid(CAS号:877149-07-0)的物理化学性质是什么?

4-溴-2-氯-6-甲基苯甲酸是一种固体化合物,具有较高的熔点和较低的沸点。它的分子量为261.03 g/mol。该化合物在水中几乎不溶,在有机溶剂中溶解度适中...

877149-07-04-Bromo-2-chloro-6-m...
化合物问答

2-[(2,5-二氯-4-嘧啶)氨基]-N-甲基苯甲酰胺(CAS号:761440-08-8)通常如何合成?

该化合物通常通过缩合反应合成,典型的方法是将2,5-二氯嘧啶与N-甲基苯甲酰胺在碱性条件下进行偶联反应。常用的碱包括NaH、LDA等强碱。该合成路线具有较高的选...

761440-08-82-[(2,5-dichloropyri...
化合物问答

1,4-二氯肽嗪(CAS号:4752-10-7)安全吗?

1,4-二氯肽嗪属于有毒化学物质,需要在通风良好的实验条件下操作。应避免吸入其粉尘或蒸汽,接触皮肤或眼睛。

4752-10-71,4-Dichlorophthalaz...
化合物问答

在合成中是否有3,5-二溴-4-甲基苯胺(CAS号:13194-73-5)的替代品?

3,5-二溴-4-甲基苯胺在某些合成路线中可能没有直接替代品。然而,在某些应用场景下,可以考虑使用其他类似结构的化合物如3,5-二溴-4-硝基苯胺或3,5-二碘...

13194-73-53,5-Dibromo-4-methyl...
化合物问答

2-氯喹啉-4-羧酸甲酯(CAS号:62482-26-2)的主要用途是什么?

2-氯喹啉-4-羧酸甲酯主要用于有机合成和药物合成领域,作为中间体或原料。它在合成某些药物和染料时具有重要作用。此外,该化合物还可能用于某些特定的化学研究中。

62482-26-2Methyl 2-chloro-4-qu...
化合物问答

i>]吡啶(CAS号:474708-88-8)安全吗?

6-溴-8-氯咪唑[1,2-a]吡啶在操作过程中需要谨慎以确保安全。该化合物具有一定的毒性,吸入其蒸气或粉尘可能导致呼吸道刺激。处理时应佩戴适当的防护装备,如手...

474708-88-86-Bromo-8-chloroimid...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。