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Citation: Liu You-Cheng, Jiang Gang, Zhu Zheng-He. Molecular Structure for NX(X=F,Cl,Br) and the Contribution of Polarization Functions f Orbitals[J]. Acta Physico-Chimica Sinica, ;2002, 18(02): 117-121. doi: 10.3866/PKU.WHXB20020205 shu

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

1.
Institute of Atomic and Molecular Physics,Sichuan University,Chengdu　610065

Received Date: 19 July 2001
Available Online: 15 February 2002

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.
- NX(X=F,Cl,Br) molecules;Density functional theory;Polarization function f orbitals
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