{"title":"一系列退相干事件对质子转移构成异构相关的概率密度流的时间依赖性统计测量的影响","authors":"Karl Sohlberg","doi":"10.1016/j.comptc.2025.115525","DOIUrl":null,"url":null,"abstract":"<div><div>The influence of a series of discrete decoherence events on metrics of the time-dependence of the flow of probability density is studied using three examples of constitutional isomerism by proton transfer. Both sampling frequency and fraction of the ensemble subjected to decoherence are explored. It is found that the frequency positions of the dominant peaks in the Fourier transform of time development of probability density are essentially unchanged by decoherence. Transfer times given by statistical confidences are shown to converge to the result obtained in the absence of decoherence with decreasing fraction of the ensemble subjected to decoherence. For sufficiently small time-steps, (high sampling frequency) the quantum Zeno effect is observed.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1254 ","pages":"Article 115525"},"PeriodicalIF":3.0000,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Influence of a sequence of decoherence events on statistical measures of the time dependence of the flow of probability density relevant to constitutional isomerism by proton transfer\",\"authors\":\"Karl Sohlberg\",\"doi\":\"10.1016/j.comptc.2025.115525\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The influence of a series of discrete decoherence events on metrics of the time-dependence of the flow of probability density is studied using three examples of constitutional isomerism by proton transfer. Both sampling frequency and fraction of the ensemble subjected to decoherence are explored. It is found that the frequency positions of the dominant peaks in the Fourier transform of time development of probability density are essentially unchanged by decoherence. Transfer times given by statistical confidences are shown to converge to the result obtained in the absence of decoherence with decreasing fraction of the ensemble subjected to decoherence. For sufficiently small time-steps, (high sampling frequency) the quantum Zeno effect is observed.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1254 \",\"pages\":\"Article 115525\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-10-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X2500461X\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X2500461X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Influence of a sequence of decoherence events on statistical measures of the time dependence of the flow of probability density relevant to constitutional isomerism by proton transfer
The influence of a series of discrete decoherence events on metrics of the time-dependence of the flow of probability density is studied using three examples of constitutional isomerism by proton transfer. Both sampling frequency and fraction of the ensemble subjected to decoherence are explored. It is found that the frequency positions of the dominant peaks in the Fourier transform of time development of probability density are essentially unchanged by decoherence. Transfer times given by statistical confidences are shown to converge to the result obtained in the absence of decoherence with decreasing fraction of the ensemble subjected to decoherence. For sufficiently small time-steps, (high sampling frequency) the quantum Zeno effect is observed.
期刊介绍:
Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.