^(11)B^(16)O分子基态(X^2Σ^+)从头算研究

Ab initio study of the ground state (X^2Σ^+) of ^(11)B^(16)O molecule

利用密度泛函理论TPSSH泛函和aug-cc-pv5z基组对^(11)B^(16)O分子基态(X^2Σ^+)的几何结构进行了优化计算,得到了^(11)B^(16)O分子基态(X^2Σ^+)的平衡核间距R_e,谐振频率w_e,非谐振频率w_eχ_e,刚性转动因子Be,非刚性转动因子αe和离解能De等光谱常数,其值分别为:R_e=0. 120 58 nm,w_e=1 913. 060 1 cm^(-1),w_eχ_e=11. 778 0 cm^(-1),B_e=1. 778 0 cm^(-1),α_e=0. 015 69 cm^(-1),D_e=8. 248 8 e V。在0. 06～0. 36 nm的核间距内对^(11)B^(16)O分子基态(X^2Σ^+)进行单点能扫描,同时利用最小二乘法将扫描的结果拟合成了解析势能函数,以得到的解析势能函数为依据,通过求解双原子分子核运动的径向Schr?dinger方程,得到了J=0时,^(11)B^(16)O分子基态(X^2Σ^+)的45个全部振动态,并求出每一个振动态的振动能级及相应各振动态的6个离心畸变常数(D_υ,H_υ,L_υ,M_υ,N_υ和O_υ)。

The geometric structure of ground state( X^2Σ^+) of 11B16O molecule is optimized by using density functional theory( TPSSH) and aug-cc-pv5z basis set. The spectral constants of equilibrium nuclear spacing Re,resonance frequency we,non-resonant weχe,rigid rotation factor Be,non-rigid rotation factorαeand dissociation energy Deof ground state of 11B16O molecule are obtained,They are Re=0. 120 58 nm,we= 1 913. 060 1 cm^-1,weχe= 11. 778 0 cm^-1,Be= 1. 778 0 cm-1,αe= 0. 015 69 cm^-1 and De= 8. 248 8 eV respectively. The ground state( X^2Σ^+) of 11B16Omolecule is scanned by single point energy within the nuclear spacing of 0. 06 ~ 0. 36. The scanning results are fitted into analytical potential energy function.By solving the radial equation of Schr?dinger the nuclear motion of diatomic molecules,all 45 vibration dynamics of the ground state( X^2Σ^+) of 11B16O molecules at J =0 are obtained. The vibrational energy levels of each vibrational state and the six centrifugal distortion constants( Dυ,Hυ,Lυ,Mυ,Nυ和 Oυ) of the corresponding vibrational dynamics are obtained too.