{"title":"自洽反应场 (SCRF) 法在 DFT 估算可逆过程中氢同位素分离因子中的适用性","authors":"Satoshi Yanase, Yoshikazu Kikawada, Takao Oi","doi":"10.1080/10256016.2024.2336470","DOIUrl":null,"url":null,"abstract":"In earlier quantum chemical calculations of isotope effects, chemical species in the liquid phase were generally treated as existing in the gas phase. In recent years, however, advances in computat...","PeriodicalId":14597,"journal":{"name":"Isotopes in Environmental and Health Studies","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2024-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Applicability of self-consistent reaction field (SCRF) method to DFT estimation of hydrogen isotope separation factors in reversible processes\",\"authors\":\"Satoshi Yanase, Yoshikazu Kikawada, Takao Oi\",\"doi\":\"10.1080/10256016.2024.2336470\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In earlier quantum chemical calculations of isotope effects, chemical species in the liquid phase were generally treated as existing in the gas phase. In recent years, however, advances in computat...\",\"PeriodicalId\":14597,\"journal\":{\"name\":\"Isotopes in Environmental and Health Studies\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2024-04-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Isotopes in Environmental and Health Studies\",\"FirstCategoryId\":\"93\",\"ListUrlMain\":\"https://doi.org/10.1080/10256016.2024.2336470\",\"RegionNum\":4,\"RegionCategory\":\"环境科学与生态学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Isotopes in Environmental and Health Studies","FirstCategoryId":"93","ListUrlMain":"https://doi.org/10.1080/10256016.2024.2336470","RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Applicability of self-consistent reaction field (SCRF) method to DFT estimation of hydrogen isotope separation factors in reversible processes
In earlier quantum chemical calculations of isotope effects, chemical species in the liquid phase were generally treated as existing in the gas phase. In recent years, however, advances in computat...
期刊介绍：
Isotopes in Environmental and Health Studies provides a unique platform for stable isotope studies in geological and life sciences, with emphasis on ecology. The international journal publishes original research papers, review articles, short communications, and book reviews relating to the following topics:
-variations in natural isotope abundance (isotope ecology, isotope biochemistry, isotope hydrology, isotope geology)
-stable isotope tracer techniques to follow the fate of certain substances in soil, water, plants, animals and in the human body
-isotope effects and tracer theory linked with mathematical modelling
-isotope measurement methods and equipment with respect to environmental and health research
-diagnostic stable isotope application in medicine and in health studies
-environmental sources of ionizing radiation and its effects on all living matter
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