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      PF+分子離子激發(fā)態(tài)的理論研究

      2021-01-04 08:05:22劉曉軍劉鑫鵬徐林軒王歡任曉輝李瑞楊研
      高師理科學(xué)刊 2020年11期
      關(guān)鍵詞:李瑞王歡激發(fā)態(tài)

      劉曉軍,劉鑫鵬,徐林軒,王歡,任曉輝,李瑞,楊研

      PF+分子離子激發(fā)態(tài)的理論研究

      劉曉軍1,劉鑫鵬1,徐林軒1,王歡1,任曉輝1,李瑞1,楊研2

      (齊齊哈爾大學(xué) 1. 理學(xué)院,2. 教育督導(dǎo)室,黑龍江 齊齊哈爾 161006)

      PF+;勢(shì)能曲線;光譜常數(shù);弗蘭克-康登因子

      1 計(jì)算方法

      2 結(jié)果與討論

      2.1 PF+分子離子的態(tài)的勢(shì)能曲線和光譜常數(shù)

      參考Winger-Witmer規(guī)則,通過解離極限原子的電子狀態(tài)確定分子的電子狀態(tài),即

      圖1 PF+分子離子的第一解離極限態(tài)的勢(shì)能曲線

      表1 PF+分子離子的Λ-S態(tài)的光譜常數(shù)

      注:a Ref[6];b Ref[17].

      表2 PF+分子離子的束縛態(tài)()的振動(dòng)能級(jí)

      續(xù)表

      2.2 PF+分子離子的態(tài)電偶極距

      圖2 態(tài)的電偶極矩隨核間距的變化

      2.3 PF+分子離子的弗蘭克-康登因子和愛因斯坦系數(shù)

      表3 分子離子激發(fā)態(tài)躍遷的Franck-Condon因子

      表4 分子離子的愛因斯坦系數(shù)

      3 結(jié)論

      [1] Zhao Y,Setser D W.Radiative Lifetime and Quenching Rate Constants of PF(b1 SIGMA+)and Tests for an Electronic to Vibrational Energy Transfer Quenching Mechanism[J].J Phys Chem,1994,98:9723-9734

      [2] Zhao Y,Setser D W.Quenching rate constants for NCl(b1Σ+)and PCl(b1Σ+)and radiative lifetimes of NCl(b1Σ+),PCl(b1Σ+)and PBr(b1Σ+)[J].J Chem Soc,F(xiàn)araday Trans,1995,91:2979-2987

      [3] Butcher V,Dyke J M,Lewis A E,et al.A study of the ground electronic states of the isoelectronic ions PF+and NCI+by vacuum ultraviolet photoelectron spectroscopy[J].J Chem Soc,F(xiàn)araday Trans,1988,284:299-310

      [4] Yu L,Bian W.Electronically excited-state properties and predissociation mechanisms of phosphorus monofluoride:A theoretical study including spin orbit coupling[J].The Journal of Chemical Physics,2012,137:014313-1-12

      [5] Liu H,Shi D,Sun J,et al.Multireference configuration interaction study of the 27 low-lying states of the PF+cation Spectrochimica[J].Acta Part A:Molecular and Biomolecular Spectroscopy,2017,38:181-226

      [6] Douglas A E,F(xiàn)rackowiak M.The Electronic Spectra of Pf and PF+[J].Can J Phys,1962,40:832-849

      [7] Berkowitz J,Greene J P,Jr J F,et al.Bonding and ionization energies of NF and PF compounds[J].The Journal of Chemical Physics,1984,81:6166-6175

      [8] Kim G-S,Hirst D M.Excited states of the PF+$ and NCl+$ ions:a theoretical treatment[J].Molecular Physics,1995,85:463-475

      [9] Li Q-N,Zhao S-T,Zhang X-M,et al.A Precise Description of the Electronic Structures and Spin-Allowed Transition Properties of PF and Its Cation:All-Electron Configuration-Interaction Investigations Including Relativistic Effect[J].Chinese Phys Lett, 2015,32:73-103

      [10] Werner H J,Knowles P J,Knizia G,et al. Molpro: a general purpose quantum chemistry program package[J].WIREs Comput Mol Sci,2012,2:242-253

      [11] Werner H J,Knowles P J.A Second Order Multiconfiguration SCF Procedure with Optimum Convergence[J]. J Chem Phys,1985, 82:5053-5063

      [12] Knowles P J,Werner H J.An Efficient Second-Order MCSCF Method for Long Configuration Expansions[J].Chem Phys Lett, 1985,115:259-267

      [13] Werner H J,Knowles P J.An Efficient Internally Contracted Multiconfiguration-Reference Configuration Interaction Method[J].J Chem Phys,1988,89:5803-5814

      [14] Knowles P J,Werner H J. An Efficient Method for the Evaluation of Coupling Coefficients in Configuration Interaction Calculations[J].Chem Phys Lett,1988,145:514-522

      [15] Langhoff S R,Davidson E R.Configuration Interaction Calculations on the Nitrogen Molecule[J].Int J Quantum Chem,1974, 8:61-72

      [16] Le Roy,LEVEL R J.A computer program for solving the radial Schr?dinger equation for bound and quasibound levels[D].Chemical Physics Research Report CP-661,Ontario,Canada:University of Waterloo,2005

      [17] Nguyen M T.Ab initio calculations on low-lying electronic states of the PX,PX+and PX-species(X = H,F(xiàn) and Cl)[J].Molecular Physics,1986,59,547-558

      The oretical investigations on excited states of PF+

      LIU Xiaojun1,LIU Xinpeng1,XU Linxuan1,WANG Huan1,REN Xiaohui1,LI Rui1,YANG Yan2

      (1. School of Science,2. Office of Educational Supervision Organization,Qiqihar University,Qiqihar 161006,China)

      PF+;potential energy curves;spectroscopic constants;Franck-Condon factor

      O-561

      A

      10.3969/j.issn.1007-9831.2020.11.009

      1007-9831(2020)11-0036-06

      2020-08-22

      黑龍江省教育廳項(xiàng)目(135209258);齊齊哈爾大學(xué)教育科學(xué)研究項(xiàng)目(2017026);齊齊哈爾大學(xué)學(xué)位與研究生教育教學(xué)改革研究項(xiàng)目(JGXM_QUG_2019011)

      劉曉軍(1972-),男,黑龍江齊齊哈爾人,副教授,碩士,從事分子光譜、光學(xué)研究.E-mail:liuxiaojun@qqhru.edu.cn

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