Potential Functions and Thermodynamic Properties of UC, UN, and UH
Potential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1) methods in coupling with the ECP80MWB_AVQZ + 2f...
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| Format: | Article |
| Language: | English |
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Wiley
2020-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2020/7512737 |
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| _version_ | 1832566101013168128 |
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| author | Shuang-Ling Tang Yu Wang Qi-Ying Xia Xue-Hai Ju |
| author_facet | Shuang-Ling Tang Yu Wang Qi-Ying Xia Xue-Hai Ju |
| author_sort | Shuang-Ling Tang |
| collection | DOAJ |
| description | Potential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1) methods in coupling with the ECP80MWB_AVQZ + 2f basis set for uranium and 6 − 311 + G∗ for carbon, hydrogen, and nitrogen. The dissociation energies of UC, UN, and UH are 5.7960, 4.5077, and 2.6999 eV at the QCISD (T) levels, respectively. The calculated energy was fitted to the potential functions of Morse, Lennard-Jones, and Rydberg by using the least square method. The anharmonicity constant of UC is 0.0047160. The anharmonic frequency of UC is 780.27 cm−1 which was obtained based on the PBE1 results. For UN, the anharmonicity constant is 0.0049827. The anharmonic frequency is 812.65 cm−1 which was obtained through the PBE1 results. For UH, the anharmonicity constant is 0.017300. The anharmonic frequency obtained via the QCISD (T) results is 1449.8 cm−1. The heat capacity and entropy in different temperatures were calculated using anharmonic frequencies. These properties are in good accordance with the direct DFT-UPBE1 results (for UC and UN) and QCISD (T) results (for UH). The relationship of entropy with temperature was established. |
| format | Article |
| id | doaj-art-e497f35f32b74161bfca77bf74607aaf |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-e497f35f32b74161bfca77bf74607aaf2025-02-03T01:05:17ZengWileyJournal of Chemistry2090-90632090-90712020-01-01202010.1155/2020/75127377512737Potential Functions and Thermodynamic Properties of UC, UN, and UHShuang-Ling Tang0Yu Wang1Qi-Ying Xia2Xue-Hai Ju3School of Environmental and Biochemical Engineering, School of Chemical Engineering, Nanjing University of Science and Technology, 210094 Nanjing, ChinaSchool of Environmental and Biochemical Engineering, School of Chemical Engineering, Nanjing University of Science and Technology, 210094 Nanjing, ChinaSchool of Chemistry and Chemical Engineering, Linyi University, 276005 Linyi, ChinaSchool of Environmental and Biochemical Engineering, School of Chemical Engineering, Nanjing University of Science and Technology, 210094 Nanjing, ChinaPotential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1) methods in coupling with the ECP80MWB_AVQZ + 2f basis set for uranium and 6 − 311 + G∗ for carbon, hydrogen, and nitrogen. The dissociation energies of UC, UN, and UH are 5.7960, 4.5077, and 2.6999 eV at the QCISD (T) levels, respectively. The calculated energy was fitted to the potential functions of Morse, Lennard-Jones, and Rydberg by using the least square method. The anharmonicity constant of UC is 0.0047160. The anharmonic frequency of UC is 780.27 cm−1 which was obtained based on the PBE1 results. For UN, the anharmonicity constant is 0.0049827. The anharmonic frequency is 812.65 cm−1 which was obtained through the PBE1 results. For UH, the anharmonicity constant is 0.017300. The anharmonic frequency obtained via the QCISD (T) results is 1449.8 cm−1. The heat capacity and entropy in different temperatures were calculated using anharmonic frequencies. These properties are in good accordance with the direct DFT-UPBE1 results (for UC and UN) and QCISD (T) results (for UH). The relationship of entropy with temperature was established.http://dx.doi.org/10.1155/2020/7512737 |
| spellingShingle | Shuang-Ling Tang Yu Wang Qi-Ying Xia Xue-Hai Ju Potential Functions and Thermodynamic Properties of UC, UN, and UH Journal of Chemistry |
| title | Potential Functions and Thermodynamic Properties of UC, UN, and UH |
| title_full | Potential Functions and Thermodynamic Properties of UC, UN, and UH |
| title_fullStr | Potential Functions and Thermodynamic Properties of UC, UN, and UH |
| title_full_unstemmed | Potential Functions and Thermodynamic Properties of UC, UN, and UH |
| title_short | Potential Functions and Thermodynamic Properties of UC, UN, and UH |
| title_sort | potential functions and thermodynamic properties of uc un and uh |
| url | http://dx.doi.org/10.1155/2020/7512737 |
| work_keys_str_mv | AT shuanglingtang potentialfunctionsandthermodynamicpropertiesofucunanduh AT yuwang potentialfunctionsandthermodynamicpropertiesofucunanduh AT qiyingxia potentialfunctionsandthermodynamicpropertiesofucunanduh AT xuehaiju potentialfunctionsandthermodynamicpropertiesofucunanduh |