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基态C_2^-和MgC^+分子的势能函数

The Potential Energy Function for Ground State C_2^- and MgC^+ Molecule
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摘要 采用逆向的方法推导出了C2-的Murrell-Sorbie势参数,MgC+的分析势能函数则是在从头计算的基础上拟合出来的. The Murrell -Sorbie potential energy function of C2^- was obtained by using the method of inversion approach, but the potential energy function of MgC^＋ was given by fitting the ab initio calculation. Key words：Potential Energy Function; C2^-; MgC^＋
作者 黄多辉 王藩侯
机构地区 宜宾学院计算物理重点实验室 宜宾学院物理与电子工程系
出处 《宜宾学院学报》 2009年第6期25-26,49,共3页 Journal of Yibin University
基金 四川省青年科技基金(03ZQ026-061) 四川省青年项目(07ZB104) 宜宾学院科研项目(2008Z10)
关键词 势能函数 C2^- MgC^+ Potential Energy Function C2^- MgC^＋
分类号 O561 [理学—原子与分子物理]
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参考文献16

  • 1Weltner W J, Van Z R. Carbon Molecules, Ions, and Clusters [J]. J Chem Rev, 1989,89:1713-1747.
  • 2Parent D C, Anderson S L. Chemistry of Metal and Semimetal Cluster Ions[ J]. Chemical Reviews, 1992,92 : 1541- 1565.
  • 3Saykally R J, Woods R C. High Resolution Spectroscopy of Molecular Ions[ J]. Annual Review of Physical Chemistry, 1981, 32 : 403- 431.
  • 4Li G, Tang Z. Parity alternation effects in the stabilities of the second - row - atom - doped linear carbon clusters C^nX/C^nX ^+/ C^nX^-(n = 1 -10; X = Na, Mg, Al, Si, P, S or Cl). A comparative study[ J]. Journal of physical chemistry. A, 2003, 107 : 5317-5326 .
  • 5Leleyter M. Compared electronic structure of negative ions Mp Cn^- : I. Normal elements in Huckel theory[ J ]. Zeitschrift fur Physik D, 1989,12: 381-386.
  • 6Largo A, Redondo P, Barrientos C. Theoretical Study of AICn, AlCn^+ , and AlCn^- (n = 1 -7) Clusters[J]. J Phys Chem A, 2002,106 : 4217- 4225.
  • 7Herzberg G, Lagerqvist A. A new spectrum associated with diatomic carbon [ J]. Canadian Journal of Physics, 1968,46 : 2363 - 2373 .
  • 8Lineberger W C, Patterson T A. Two photon photodetachment spectroscopy: The C2^2 states[J]. Chemical physics letter, 1972, 13:40- 44.
  • 9Brus L E, Bondyber V E. Molecular ions and electron transport in rare gas lattices: formation mechanism [ J]. J Chem Phys, 1975,63 : 3123-3129.
  • 10Ror A K, Thakkar A J. MacLaurin expansions of electron momentum densities for 78 diatomie molecules: a numerical Hartree - Fock study [ J ]. Chemical Physics Letters, 2002,362 : 428-434.

二级参考文献12

  • 1Griffing K M,Simons J.The ionization potential and electron affinity of BH[J].J Chem Phys,1975,62(2):535-540.
  • 2Huber K P,Herzberg G.Molecular spectrum and molecular structure.Ⅳ.Constants of diatomic molecules-tables[M].Princeton:Van Nostrand,1979.64.
  • 3Nakajima T,Nakatsuji H.Energy gradient method for the ground,excited,ionized,and electron-attached states calculated by the SAC(symmetry-adapted cluster)/SAC-CI (configuration interaction) method[J].J Chem Phys,1999,242:177-193.
  • 4Grandinetti F,Vinciguerra V.Adducts of NF^2+ with diatomic and simple polyatomic ligands:A computational investigation on the structure,stability,and thermochemistry[J].International J Mass Spectrometry,2002,216:285-299.
  • 5Zivny O,Czernek J.CCSD(T) calculations of vibrational frequencies and equilibrium geometries for the diatomics F2,SF,and their ions[J].Chem Phys Lett,1999,308:165-168.
  • 6Matsunaga N,Zavitsas A A.The potential energy curve of the ground state of the sodium dimmer,X^1∑g^+ Na2[J].J Chem Phys,2004,120(12):5624-5630.
  • 7Hirst D M.Ab initio potential energy surfaces for excited states of the NO2^+ molecular ion and for the reaction of N^+ with O2[J].J Chem Phys,2001,115(2):9320-9330.
  • 8Horst M A T,Schatz G C,Harding L B.Potential energy surface and quasi-classical trajectory studies of the CN + H2 reaction[J].J Chem Phys,1996,105(2):558-571.
  • 9Liu Y J,Huang M B,Zhou X G,et al.The development of effective classical potentials and the quantum statistical mechanical second virial coefficient of water[J].J Chem Phys,2002,117(14):6573-6581.
  • 10Antara D,David C S.Full configuration interaction potential energy curves for breaking bonds to hydrogen:An assessment of single-reference correlation methods[J].J Chem Phys,2003,118(4):1610-1619.

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宜宾学院学报
2009年 第6期

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