Gao Tao, Wang Hong-yan, Yi You-gen, Tan Ming-liang, Zhu Zheng-he, S. Ying, Wang Xiao-lin, Fu Yi-bei
{"title":"PuO基态x5 Σ -的势能函数和热力学函数的从头计算","authors":"Gao Tao, Wang Hong-yan, Yi You-gen, Tan Ming-liang, Zhu Zheng-he, S. Ying, Wang Xiao-lin, Fu Yi-bei","doi":"10.7498/APS.48.2222","DOIUrl":null,"url":null,"abstract":"The potential energy function for ground state X5Σ- of the PuO molecule was worked out by the quadratic configuration interaction of single and double substitution method, based on the approximation of relativistic effective core potential for Pu atom and all-electron 6-311G* basis set for O atom. The calculated results for Re,De,Be,αe,ωe and ωeχe are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm-1,respectively.In addition,the thermodynamic functions ΔH0,ΔS0，ΔG0 and Cp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol，96.16J/mol·K，-147.55kJ/mol,and 31.5656J/mol·K,respectively. All these results are in good agreement with the experimental data.","PeriodicalId":9973,"journal":{"name":"Chinese journal of atomic and molecular physics","volume":"40 1","pages":"2222-2227"},"PeriodicalIF":0.0000,"publicationDate":"1999-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"ab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X 5 Σ - OF PuO\",\"authors\":\"Gao Tao, Wang Hong-yan, Yi You-gen, Tan Ming-liang, Zhu Zheng-he, S. Ying, Wang Xiao-lin, Fu Yi-bei\",\"doi\":\"10.7498/APS.48.2222\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The potential energy function for ground state X5Σ- of the PuO molecule was worked out by the quadratic configuration interaction of single and double substitution method, based on the approximation of relativistic effective core potential for Pu atom and all-electron 6-311G* basis set for O atom. The calculated results for Re,De,Be,αe,ωe and ωeχe are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm-1,respectively.In addition,the thermodynamic functions ΔH0,ΔS0，ΔG0 and Cp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol，96.16J/mol·K，-147.55kJ/mol,and 31.5656J/mol·K,respectively. All these results are in good agreement with the experimental data.\",\"PeriodicalId\":9973,\"journal\":{\"name\":\"Chinese journal of atomic and molecular physics\",\"volume\":\"40 1\",\"pages\":\"2222-2227\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1999-12-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chinese journal of atomic and molecular physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.7498/APS.48.2222\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chinese journal of atomic and molecular physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.7498/APS.48.2222","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
ab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X 5 Σ - OF PuO
The potential energy function for ground state X5Σ- of the PuO molecule was worked out by the quadratic configuration interaction of single and double substitution method, based on the approximation of relativistic effective core potential for Pu atom and all-electron 6-311G* basis set for O atom. The calculated results for Re,De,Be,αe,ωe and ωeχe are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm-1,respectively.In addition,the thermodynamic functions ΔH0,ΔS0，ΔG0 and Cp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol，96.16J/mol·K，-147.55kJ/mol,and 31.5656J/mol·K,respectively. All these results are in good agreement with the experimental data.
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