A. D. Ahmed, E. S. Eyube, S. D. Najoji, P. U. Tanko, C. A. Onate, E. Omugbe, B. D. Mohammed, C. R. Makasson, E. H. Mshelia
{"title":"改进型罗森-莫尔斯振荡器的热磁模型","authors":"A. D. Ahmed, E. S. Eyube, S. D. Najoji, P. U. Tanko, C. A. Onate, E. Omugbe, B. D. Mohammed, C. R. Makasson, E. H. Mshelia","doi":"10.1002/qua.27463","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>This study solves the radial Schrödinger wave equation (RSWE) with the improved Rosen–Morse (IRM) potential constrained by an electromagnetic field. Energy eigenvalues are derived using the parametric Nikiforov–Uvarov method and Pekeris approximation. The internal partition function, isobaric molar heat capacity formula, and magnetization model are then deduced from the equation governing pure vibrational energy states. These analytical models are applied to several pure substances, specifically Br<sub>2</sub> (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), BrF (X <sup>1</sup>Σ<sup>+</sup>), ICl (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), and P<sub>2</sub> (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>) molecules. Numerical approximations of the energy eigenvalues for these molecules closely match their exact values. The isobaric molar heat capacity expression yields mean percentage absolute deviations of 1.6585%, 0.9162%, 1.2193%, and 0.7232% when compared against experimental data for Br<sub>2</sub> (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), BrF (X <sup>1</sup>Σ<sup>+</sup>), ICl (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), and P<sub>2</sub> (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), respectively. These results align well with other heat capacity models in existing literature.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 17","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Thermomagnetic Models for the Improved Rosen–Morse Oscillator\",\"authors\":\"A. D. Ahmed, E. S. Eyube, S. D. Najoji, P. U. Tanko, C. A. Onate, E. Omugbe, B. D. Mohammed, C. R. Makasson, E. H. Mshelia\",\"doi\":\"10.1002/qua.27463\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>This study solves the radial Schrödinger wave equation (RSWE) with the improved Rosen–Morse (IRM) potential constrained by an electromagnetic field. Energy eigenvalues are derived using the parametric Nikiforov–Uvarov method and Pekeris approximation. The internal partition function, isobaric molar heat capacity formula, and magnetization model are then deduced from the equation governing pure vibrational energy states. These analytical models are applied to several pure substances, specifically Br<sub>2</sub> (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), BrF (X <sup>1</sup>Σ<sup>+</sup>), ICl (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), and P<sub>2</sub> (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>) molecules. Numerical approximations of the energy eigenvalues for these molecules closely match their exact values. The isobaric molar heat capacity expression yields mean percentage absolute deviations of 1.6585%, 0.9162%, 1.2193%, and 0.7232% when compared against experimental data for Br<sub>2</sub> (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), BrF (X <sup>1</sup>Σ<sup>+</sup>), ICl (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), and P<sub>2</sub> (X <sup>1</sup>Σ<sub>g</sub><sup>+</sup>), respectively. These results align well with other heat capacity models in existing literature.</p>\\n </div>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":\"124 17\",\"pages\":\"\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-08-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.27463\",\"RegionNum\":3,\"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":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27463","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Thermomagnetic Models for the Improved Rosen–Morse Oscillator
This study solves the radial Schrödinger wave equation (RSWE) with the improved Rosen–Morse (IRM) potential constrained by an electromagnetic field. Energy eigenvalues are derived using the parametric Nikiforov–Uvarov method and Pekeris approximation. The internal partition function, isobaric molar heat capacity formula, and magnetization model are then deduced from the equation governing pure vibrational energy states. These analytical models are applied to several pure substances, specifically Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+) molecules. Numerical approximations of the energy eigenvalues for these molecules closely match their exact values. The isobaric molar heat capacity expression yields mean percentage absolute deviations of 1.6585%, 0.9162%, 1.2193%, and 0.7232% when compared against experimental data for Br2 (X 1Σg+), BrF (X 1Σ+), ICl (X 1Σg+), and P2 (X 1Σg+), respectively. These results align well with other heat capacity models in existing literature.
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.