{"title":"Schrödinger cat基态代表H3O2的两个对映体。","authors":"ChunMei Liu, Jörn Manz, Jian Wen, Yonggang Yang","doi":"10.1063/5.0256270","DOIUrl":null,"url":null,"abstract":"<p><p>The vibronic ground state of HO-H-OH- represents axial Ra and Sa enantiomers, with equal probabilities. It can be prepared thermodynamically at low temperatures (4K). If the chirality is measured to be Ra, then wavefunction collapse induces periodic quantum stereo-mutation from Ra to Sa to Ra to Sa and so on. Similarly, the observation of Sa induces chirality flips from Sa to Ra to Sa to Ra and so on. The period of stereo-mutation is τ = 2.554 ps. The phenomenon is supported by the low energy barrier 174.6 hc cm-1 between the enantiomers and by the light masses of the hydrogen atoms, which interchange positions during stereo-mutation. Interchanges of heavier atoms and higher energy barriers would prohibit Schrödinger cat ground states. This is demonstrated for the counter example, isotopically substituted 12CDH13CH2-Si-12C13C. The results are obtained by means of quantum chemical calculations and quantum dynamics simulations.</p>","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"162 17","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Schrödinger cat ground state representing two enantiomers of H3O2.\",\"authors\":\"ChunMei Liu, Jörn Manz, Jian Wen, Yonggang Yang\",\"doi\":\"10.1063/5.0256270\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The vibronic ground state of HO-H-OH- represents axial Ra and Sa enantiomers, with equal probabilities. It can be prepared thermodynamically at low temperatures (4K). If the chirality is measured to be Ra, then wavefunction collapse induces periodic quantum stereo-mutation from Ra to Sa to Ra to Sa and so on. Similarly, the observation of Sa induces chirality flips from Sa to Ra to Sa to Ra and so on. The period of stereo-mutation is τ = 2.554 ps. The phenomenon is supported by the low energy barrier 174.6 hc cm-1 between the enantiomers and by the light masses of the hydrogen atoms, which interchange positions during stereo-mutation. Interchanges of heavier atoms and higher energy barriers would prohibit Schrödinger cat ground states. This is demonstrated for the counter example, isotopically substituted 12CDH13CH2-Si-12C13C. The results are obtained by means of quantum chemical calculations and quantum dynamics simulations.</p>\",\"PeriodicalId\":15313,\"journal\":{\"name\":\"Journal of Chemical Physics\",\"volume\":\"162 17\",\"pages\":\"\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-05-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0256270\",\"RegionNum\":2,\"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":"Journal of Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1063/5.0256270","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
HO-H-OH-的振动基态代表轴向Ra和Sa对映体,具有相同的概率。它可以在低温(4K)下热力学制备。如果测量到的手性为Ra,则波函数坍缩导致从Ra到Sa到Ra到Sa的周期性量子立体突变。同样的,Sa的观察引起了从Sa到Ra再到Sa到Ra的手性翻转,以此类推。立体突变周期为τ = 2.554 ps,对映体之间存在174.6 hc cm-1的低能垒和氢原子在立体突变过程中交换位置的轻质量支持了这一现象。更重的原子和更高的能量势垒的交换将禁止Schrödinger cat基态。反例证明了这一点,同位素取代12CDH13CH2-Si-12C13C。结果通过量子化学计算和量子动力学模拟得到。
Schrödinger cat ground state representing two enantiomers of H3O2.
The vibronic ground state of HO-H-OH- represents axial Ra and Sa enantiomers, with equal probabilities. It can be prepared thermodynamically at low temperatures (4K). If the chirality is measured to be Ra, then wavefunction collapse induces periodic quantum stereo-mutation from Ra to Sa to Ra to Sa and so on. Similarly, the observation of Sa induces chirality flips from Sa to Ra to Sa to Ra and so on. The period of stereo-mutation is τ = 2.554 ps. The phenomenon is supported by the low energy barrier 174.6 hc cm-1 between the enantiomers and by the light masses of the hydrogen atoms, which interchange positions during stereo-mutation. Interchanges of heavier atoms and higher energy barriers would prohibit Schrödinger cat ground states. This is demonstrated for the counter example, isotopically substituted 12CDH13CH2-Si-12C13C. The results are obtained by means of quantum chemical calculations and quantum dynamics simulations.
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