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Turkish Computational and Theoretical Chemistry最新文献

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Radiative transition probabilities for 3p63d2 and 3p53d3 transitions in W54+ W54+中3p63d2和3p53d3跃迁的辐射跃迁概率
Turkish Computational and Theoretical Chemistry Pub Date : 2018-12-15 DOI: 10.33435/TCANDTC.391349
G. Konan, L. Özdemir
{"title":"Radiative transition probabilities for 3p63d2 and 3p53d3 transitions in W54+","authors":"G. Konan, L. Özdemir","doi":"10.33435/TCANDTC.391349","DOIUrl":"https://doi.org/10.33435/TCANDTC.391349","url":null,"abstract":"We have reported the electric dipole (E1), magnetic dipole (M1) and electric quadrupole (E2) transition probabilities for some levels of 3p 6 3d 2 and 3p 5 3d 3  in Ca-like tungsten ion (W 54+ ) using the AUTOSTRUCTURE code, which uses non-relativistic or kappa-averaged relativistic wave functions and the full Breit interaction in the Pauli approximation.  In calculations, quantum electrodynamical (QED) contributions and correlation effects have been also taken into account. The results obtained have been compared with the available experimental and theoretical results.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87214510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness 测定化学硬度的最佳方法(HF、MP2和B3LYP)的确定
Turkish Computational and Theoretical Chemistry Pub Date : 2018-12-15 DOI: 10.33435/TCANDTC.379540
Zinet Zaim, T. Sayin, K. Sayın, Duran Karakaş
{"title":"Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness","authors":"Zinet Zaim, T. Sayin, K. Sayın, Duran Karakaş","doi":"10.33435/TCANDTC.379540","DOIUrl":"https://doi.org/10.33435/TCANDTC.379540","url":null,"abstract":"Chemical hardness of 62 molecules are calculated at different 18  levels. No imaginary frequency is observed in optimization results for each level. Correlation between experimental and calculated hardness values are investigated. To analyze this investigation, correlation coefficient and scale factor are calculated for each level. As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"21 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74653000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study 金属包封ZSM-5由甲醛和丙烯形成3-丁烯-1-醇的密度泛函理论研究
Turkish Computational and Theoretical Chemistry Pub Date : 2018-12-15 DOI: 10.33435/TCANDTC.429557
T. Selvaraj, R. Rajalingam, V. Balasubramanian
{"title":"Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study","authors":"T. Selvaraj, R. Rajalingam, V. Balasubramanian","doi":"10.33435/TCANDTC.429557","DOIUrl":"https://doi.org/10.33435/TCANDTC.429557","url":null,"abstract":"Carbonyl-ene reaction, which involves C-C bond formation, is an essential organic reaction. Here, we explained the possibility of the C-C bond formation between HCHO and propene catalyzed with Ni 2+ , Pd 2+ , and Pt 2+ exchanged on ZSM-5 zeolite (metal-ZSM-5) by density functional theory. Pt-ZSM-5 exhibits a better activity than other metal-ZSM-5 reported in present work due to high charge transfer among the platinum and formaldehyde.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72909170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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