{"title":"通过自旋动态平均场理论从微观角度理解核磁共振信号","authors":"Timo Gräßer , Thomas Hahn , Götz S. Uhrig","doi":"10.1016/j.ssnmr.2024.101936","DOIUrl":null,"url":null,"abstract":"<div><p>A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay (FID), pair correlations are needed in addition. They can be computed on spin clusters of moderate size which are coupled to the dynamic mean fields determined in a first step by spinDMFT. We dub this versatile approach non-local spinDMFT (nl-spinDMFT). It is a particular asset of nl-spinDMFT that one knows from where the contributions to the FID stem. We illustrate the strengths of nl-spinDMFT in comparison to experimental data for CaF<sub>2</sub>. Furthermore, spinDMFT provides the dynamic mean fields explaining the FID of the nuclear spins of <sup>13</sup>C in adamantane up to some static noise. The spin Hahn echo in adamantane is free from effects of static noise and agrees excellently with the spinDMFT results without further fitting.</p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":null,"pages":null},"PeriodicalIF":1.8000,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0926204024000225/pdfft?md5=5c5e65aad81fd60774cb14a23ee84b0f&pid=1-s2.0-S0926204024000225-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Microscopic understanding of NMR signals by dynamic mean-field theory for spins\",\"authors\":\"Timo Gräßer , Thomas Hahn , Götz S. Uhrig\",\"doi\":\"10.1016/j.ssnmr.2024.101936\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay (FID), pair correlations are needed in addition. They can be computed on spin clusters of moderate size which are coupled to the dynamic mean fields determined in a first step by spinDMFT. We dub this versatile approach non-local spinDMFT (nl-spinDMFT). It is a particular asset of nl-spinDMFT that one knows from where the contributions to the FID stem. We illustrate the strengths of nl-spinDMFT in comparison to experimental data for CaF<sub>2</sub>. Furthermore, spinDMFT provides the dynamic mean fields explaining the FID of the nuclear spins of <sup>13</sup>C in adamantane up to some static noise. The spin Hahn echo in adamantane is free from effects of static noise and agrees excellently with the spinDMFT results without further fitting.</p></div>\",\"PeriodicalId\":21937,\"journal\":{\"name\":\"Solid state nuclear magnetic resonance\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-05-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0926204024000225/pdfft?md5=5c5e65aad81fd60774cb14a23ee84b0f&pid=1-s2.0-S0926204024000225-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Solid state nuclear magnetic resonance\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0926204024000225\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid state nuclear magnetic resonance","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0926204024000225","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Microscopic understanding of NMR signals by dynamic mean-field theory for spins
A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay (FID), pair correlations are needed in addition. They can be computed on spin clusters of moderate size which are coupled to the dynamic mean fields determined in a first step by spinDMFT. We dub this versatile approach non-local spinDMFT (nl-spinDMFT). It is a particular asset of nl-spinDMFT that one knows from where the contributions to the FID stem. We illustrate the strengths of nl-spinDMFT in comparison to experimental data for CaF2. Furthermore, spinDMFT provides the dynamic mean fields explaining the FID of the nuclear spins of 13C in adamantane up to some static noise. The spin Hahn echo in adamantane is free from effects of static noise and agrees excellently with the spinDMFT results without further fitting.
期刊介绍：
The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.
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