Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (02): 117-121.doi: 10.3866/PKU.WHXB20020205

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Molecular Structure for NX(X=F,Cl,Br) and the Contribution of Polarization Functions f Orbitals

Liu You-Cheng;Jiang Gang;Zhu Zheng-He   

  1. Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065
  • Received:2001-07-19 Revised:2001-10-04 Published:2002-02-15
  • Contact: Jiang Gang

Abstract: Excited states b1Σ+ and ground states X3Σ- for molecules NX(X=F,Cl,Br) have been calculated using density functional theory(DFT) Becke 3LYP.In comparison of the calculated results with f orbitals basis set 6-311+G(3df) and that without f orbitals basis sets cc-pvDZ and 6-311+G,it is instructive to notice that the polarization function f orbitals significantly contribute to improve in bond lengths Re and vibration frequencies ωe for NCl and NBr,but not for NF.Therefore,the f orbitals not only play some subtle aspects in bonding for lanthanides and actinides,but also for the elements lighter than lanthanum.

Key words: NX(X=F,Cl,Br) molecules, Density functional theory, Polarization function f orbitals