MRCI potential energy curves and analytical potential energy functions for the X^2∑^＋ and 2^∏ states of BO molecule-中国Betway体育网页登陆

摘要 Thepotentialenergycurves(PECs)ofBOmolecule,includingΣ+andΠsymmetrieswithdoubletspinmultiplicities,areobtainedemployingmulti-referenceconfigurationinteraction(MRCI)methodandDunning'scorrelationconsistentbasissets.Theanalyticalpotentialenergyfunctions(APEFs)arefittedusingtheMurrell-Sorbie(MS)functionandtheleastsquaremethod.BasedonthePECs,thespectroscopicconstantsofthestateshavebeendeterminedandcomparedwiththetheoreticalandexperimentalresultsavailabletoaffirmtheaccuracyandliabilityofthecalculations.Theroot-mean-square(RMS)errorsbetweenthefittedresultsandtheabinitiovaluesaretoolittleincomparisonwiththechemicalaccuracy(349.755cm-1).ItisshownthatthepresentAPEFsareaccurateandcandisplaytheinteractionbetweentheatomswell.ThepresentAPEFscanbeusedtoconstructmorecomplicatedAPEFordosomedynamicinvestigations.

1吕兵;令狐荣锋;周勋;杨向东;朱正和;程新路.Analytical potential energy function for the electronic states 2^∏1/2 and 2^∏3/2 of O^x2 （x=＋1, -1）.物理,2008-05.
2曾晖;赵俊.Theoretical study of the structure and analytic potential energy function for the ground state of the PO2 molecule.物理,2012-07.
3LiXin-Xi;SunWei-Guo;FengHao.Studies on the potential energy curves of heteronuclear diatomic molecules using energy consistent method.物理,2003-04.
4Jerry I.-H. Hsiao.Blockchain for Corporate Renewable Energy Procurement-Potential for Verification of Renewable Energy Certificates.法学理论,2018-02.
5.Potential Energy Surfaces for Nucleon Exchanging in Dinuclear Systems.物理,2001-01.
6Yu Xiaohong Zhang Chao.Energy Efficiency and Emissions Reduction Potential of China＇s Industrial Sector.环境科学,2012-03.
7Yuanhong Bi;Zhuoqin Yang;Xiangying Meng;Qishao Lu.Noise-induced bistable switching dynamics through a potential energy landscape.力学,2015-02.
8MA Beibei;LU Chunxia;ZHANG Lei;CHENG Xiaoling.The temporal and spatial patterns and potential evaluation of China＇s energy resources development.自然地理学,2010-03.
9YU Peng-Peng GUO Hua.A New Method for the Atomic Ground-State Energy in the Screened Coulomb Potential.物理,2001-11.
10Nguyen Suan Han;Nguyen NhuXuan;Vu ToanThang.Applying the Modified Perturbation Theory to High Energy Scattering in the Quasi-Potential Approach.物理,2017-04.

MRCI potential energy curves and analytical potential energy functions for the X^2∑^＋ and 2^∏ states of BO molecule

来源期刊

相关推荐

同分类资源更多

相关关键词