%A Ni Yu;Jiang Gang;Zhu Zheng-He;Sun Ying;Gao Tao;Wang Hong-Yan
%T Structures and Potential Energy Functions of PdH_{2} and YH_{2} Molecules
%0 Journal Article
%D 2004
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20041119
%P 1380-1384
%V 20
%N 11
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_25294.shtml}
%8 2004-11-15
%X Density functional(B3LYP) method has been used to optimize the possible structures of PdH2 and YH2 molecules by contracted valence basis set(SDD) for Pd and Y atoms, the 6-311＋＋G** basis set for H atom. The results show that the ground state of PdH2 molecule is C2v symmetry and X 1A1 state. The parameters of structure and the harmonic frequencies are RPdH=0.1692 nm, ∠HPdH=29.4°, De=5.5212 eV and ν1=1470.1 cm－1,ν2=1007.9 cm－1,ν3=2907.0 cm－1 respectively. The results also show that the ground state of YH2 molecule is C2v symmetry and X 2A1 state. The parameters of structure and the harmonic frequencies are RYH=0.1962 nm,∠HYH=114.3°, De=5.6691 eV and ν1=1457.9 cm－1,ν2=475.9 cm－1,ν3=1506.3 cm－1 respectively. The potential energy functions of PdH2 and YH2 have been derived from the normal equation fitting and the many-body expansion theory which is successfully used for describing the equilibrium geometry of PdH2 and YH2.Molecular reaction kinetics of Pd ＋ H2 and Y ＋ H2 based on this potential energy function is discussed briefly.