{"title":"从头算方法预测一氧化碳电偶极矩函数的准确性","authors":"Jacek Koput","doi":"10.1016/j.jqsrt.2025.109673","DOIUrl":null,"url":null,"abstract":"<div><div>Accurate electric dipole moment function of the CO molecule in its ground electronic state <span><math><mrow><mi>X</mi><msup><mrow><mspace></mspace></mrow><mrow><mn>1</mn></mrow></msup><msup><mrow><mi>Σ</mi></mrow><mrow><mo>+</mo></mrow></msup></mrow></math></span> has been determined using the single-reference coupled-cluster approach, up to the CCSDTQP level of approximation, in conjunction with the augmented core-valence correlation-consistent basis sets, aug-cc-pCV<span><math><mi>n</mi></math></span>Z, up to octuple-zeta quality. The ab initio predicted function is compared with its experimentally-derived counterparts. The accuracy of applied theoretical methods is discussed.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"347 ","pages":"Article 109673"},"PeriodicalIF":1.9000,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"On the accuracy of ab initio methods in predicting the electric dipole moment function of carbon monoxide\",\"authors\":\"Jacek Koput\",\"doi\":\"10.1016/j.jqsrt.2025.109673\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Accurate electric dipole moment function of the CO molecule in its ground electronic state <span><math><mrow><mi>X</mi><msup><mrow><mspace></mspace></mrow><mrow><mn>1</mn></mrow></msup><msup><mrow><mi>Σ</mi></mrow><mrow><mo>+</mo></mrow></msup></mrow></math></span> has been determined using the single-reference coupled-cluster approach, up to the CCSDTQP level of approximation, in conjunction with the augmented core-valence correlation-consistent basis sets, aug-cc-pCV<span><math><mi>n</mi></math></span>Z, up to octuple-zeta quality. The ab initio predicted function is compared with its experimentally-derived counterparts. The accuracy of applied theoretical methods is discussed.</div></div>\",\"PeriodicalId\":16935,\"journal\":{\"name\":\"Journal of Quantitative Spectroscopy & Radiative Transfer\",\"volume\":\"347 \",\"pages\":\"Article 109673\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2025-09-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Quantitative Spectroscopy & Radiative Transfer\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022407325003358\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"OPTICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Quantitative Spectroscopy & Radiative Transfer","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022407325003358","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"OPTICS","Score":null,"Total":0}
On the accuracy of ab initio methods in predicting the electric dipole moment function of carbon monoxide
Accurate electric dipole moment function of the CO molecule in its ground electronic state has been determined using the single-reference coupled-cluster approach, up to the CCSDTQP level of approximation, in conjunction with the augmented core-valence correlation-consistent basis sets, aug-cc-pCVZ, up to octuple-zeta quality. The ab initio predicted function is compared with its experimentally-derived counterparts. The accuracy of applied theoretical methods is discussed.
期刊介绍:
Papers with the following subject areas are suitable for publication in the Journal of Quantitative Spectroscopy and Radiative Transfer:
- Theoretical and experimental aspects of the spectra of atoms, molecules, ions, and plasmas.
- Spectral lineshape studies including models and computational algorithms.
- Atmospheric spectroscopy.
- Theoretical and experimental aspects of light scattering.
- Application of light scattering in particle characterization and remote sensing.
- Application of light scattering in biological sciences and medicine.
- Radiative transfer in absorbing, emitting, and scattering media.
- Radiative transfer in stochastic media.