摘要
在考虑相对论有效原子实势(RECP)近似下,用QCISD方法计算了PuH分子基态X8Σ+的MurrellSorbie解析势能函数和热力学函数。Re,De,Be,αe,ωe,ωeχe的理论计算值,分别为2.28,1.2227eV,3.2334,0.07742,1146.2632,24.7514(cm-1)。还给出了PuH(g)在298.15-911K之间的生成热力学函数ΔH0,ΔS0。
The potential energy function for the ground state X 8Σ + of PuH has been worked out by the QCISD method, based on the approximation of Relativistic Effective Core Potential (RECP) for atom Pu and all electron 6-311g basis set for C atom. The calculation results for R e,D e,B e,α e,ω e and ω eχ e are 2.28 ?, 1.222 7 eV, 3.233 4, 0.077 42, 1 146.263 2 and 24.751 4 (cm -1 ), respectively. Additionally, the formation thermodynamic functions ΔG 0,ΔS 0,ΔG 0 and C v of the PuH(s) between 298.15-911 K are also worked out.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2000年第1期46-52,共7页
Journal of Atomic and Molecular Physics
基金
中国工程物理研究院基金!资助 (批准号 :990 5 0 73 1)
关键词
RECP
势能函数
热力学函数
PuH分子
X^8∑+态
PuH
relativistic effective core potential(RECP)
potential energy function
thermodynamic functions
