{"title":"Theoretical analysis of H/D isotope effect on the binding of a positron to acetaldehyde molecule","authors":"Kaito Dohi, Masanori Tachikawa, Yukiumi Kita","doi":"10.1140/epjd/s10053-024-00871-1","DOIUrl":null,"url":null,"abstract":"<p>We theoretically analyzed positron affinities (PAs) of acetaldehyde (CH<sub>3</sub>CHO) and its deuterated (CD<sub>3</sub>CDO) molecules at vibrational excited states with multi-component molecular orbital and vibrational quantum Monte Carlo methods. In the fundamental tone states, the PA value at the C=O stretching vibrational mode of acetaldehyde becomes increased by 9.8 meV (+ 12%) from the vibrational ground state of 84.5 meV, while that at the C-H (aldehyde group) stretching vibrational mode decreased by 2.8 meV (<span>\\(-\\)</span>3%). We also confirmed that each vibrational state has a different H/D isotope shift in PA values. Such non-uniformity in quantum vibrational influence on PA values and its H/D isotope shifts dominantly arise from the change in dipole moment by vibrational excitations.</p>","PeriodicalId":789,"journal":{"name":"The European Physical Journal D","volume":null,"pages":null},"PeriodicalIF":1.5000,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The European Physical Journal D","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjd/s10053-024-00871-1","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"OPTICS","Score":null,"Total":0}
引用次数: 0
Abstract
We theoretically analyzed positron affinities (PAs) of acetaldehyde (CH3CHO) and its deuterated (CD3CDO) molecules at vibrational excited states with multi-component molecular orbital and vibrational quantum Monte Carlo methods. In the fundamental tone states, the PA value at the C=O stretching vibrational mode of acetaldehyde becomes increased by 9.8 meV (+ 12%) from the vibrational ground state of 84.5 meV, while that at the C-H (aldehyde group) stretching vibrational mode decreased by 2.8 meV (\(-\)3%). We also confirmed that each vibrational state has a different H/D isotope shift in PA values. Such non-uniformity in quantum vibrational influence on PA values and its H/D isotope shifts dominantly arise from the change in dipole moment by vibrational excitations.
期刊介绍：
The European Physical Journal D (EPJ D) presents new and original research results in:
Atomic Physics;
Molecular Physics and Chemical Physics;
Atomic and Molecular Collisions;
Clusters and Nanostructures;
Plasma Physics;
Laser Cooling and Quantum Gas;
Nonlinear Dynamics;
Optical Physics;
Quantum Optics and Quantum Information;
Ultraintense and Ultrashort Laser Fields.
The range of topics covered in these areas is extensive, from Molecular Interaction and Reactivity to Spectroscopy and Thermodynamics of Clusters, from Atomic Optics to Bose-Einstein Condensation to Femtochemistry.
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