Deyu Kang, Qunchao Fan, Zhixiang Fan, Huidong Li, Jia Fu
{"title":"二原子分子的扩展改进型多参数指数型势能函数","authors":"Deyu Kang, Qunchao Fan, Zhixiang Fan, Huidong Li, Jia Fu","doi":"10.1002/qua.27373","DOIUrl":null,"url":null,"abstract":"<p>Based on the improved multiparameter exponential-type potential (IMPET), an extended IMPET (EIMPET) potential has been suggested to reduce the discrepancy between the calculated and experimental values, improving the accuracy near the equilibrium and in the asymptotic region. The average fitting deviation <i>δ</i><sub>av</sub> and Root-Mean-Square (RMS) error is used to evaluate the performance of the potential which generates potential energy curves (PECs) and vibrational energy levels for ClF-A(<sup>3</sup>Π<sub>1</sub>), CP-X<sup>2</sup>Σ<sup>+</sup>, ICl-X<sup>1</sup>Σ<sup>+</sup>, IBr-X<sup>1</sup>Σ<sup>+</sup>, CO-X<sup>1</sup>Σ<sup>+</sup>, and <sup>6</sup>Li<sub>2</sub>-X<sup>1</sup>Σ<sup>+</sup> molecules that agree better with the Rydberg-Klein-Rees (RKR) data than Morse, Huxley-Murrell (HM) and IMPET potentials. This work provides a reference for the construction and improvement of potential energy functions for diatomic molecules.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Extended improved multiparameter exponential-type potential energy function for diatomic molecules\",\"authors\":\"Deyu Kang, Qunchao Fan, Zhixiang Fan, Huidong Li, Jia Fu\",\"doi\":\"10.1002/qua.27373\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Based on the improved multiparameter exponential-type potential (IMPET), an extended IMPET (EIMPET) potential has been suggested to reduce the discrepancy between the calculated and experimental values, improving the accuracy near the equilibrium and in the asymptotic region. The average fitting deviation <i>δ</i><sub>av</sub> and Root-Mean-Square (RMS) error is used to evaluate the performance of the potential which generates potential energy curves (PECs) and vibrational energy levels for ClF-A(<sup>3</sup>Π<sub>1</sub>), CP-X<sup>2</sup>Σ<sup>+</sup>, ICl-X<sup>1</sup>Σ<sup>+</sup>, IBr-X<sup>1</sup>Σ<sup>+</sup>, CO-X<sup>1</sup>Σ<sup>+</sup>, and <sup>6</sup>Li<sub>2</sub>-X<sup>1</sup>Σ<sup>+</sup> molecules that agree better with the Rydberg-Klein-Rees (RKR) data than Morse, Huxley-Murrell (HM) and IMPET potentials. This work provides a reference for the construction and improvement of potential energy functions for diatomic molecules.</p>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-04-15\",\"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.27373\",\"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.27373","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Extended improved multiparameter exponential-type potential energy function for diatomic molecules
Based on the improved multiparameter exponential-type potential (IMPET), an extended IMPET (EIMPET) potential has been suggested to reduce the discrepancy between the calculated and experimental values, improving the accuracy near the equilibrium and in the asymptotic region. The average fitting deviation δav and Root-Mean-Square (RMS) error is used to evaluate the performance of the potential which generates potential energy curves (PECs) and vibrational energy levels for ClF-A(3Π1), CP-X2Σ+, ICl-X1Σ+, IBr-X1Σ+, CO-X1Σ+, and 6Li2-X1Σ+ molecules that agree better with the Rydberg-Klein-Rees (RKR) data than Morse, Huxley-Murrell (HM) and IMPET potentials. This work provides a reference for the construction and improvement of potential energy functions for diatomic molecules.
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
