%A Liu You-Cheng;Jiang Gang;Zhu Zheng-He
%T Molecular Structure for NX(X=F,Cl,Br) and the Contribution of Polarization Functions *f* Orbitals
%0 Journal Article
%D 2002
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20020205
%P 117-121
%V 18
%N 02
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_24362.shtml}
%8 2002-02-15
%X 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.