[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15c...[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .展开更多
本文利用从头算方法首次计算得到Kr原子与CS分子在“冻结核”近似下的相互作用离散势能点,并拟合得到二维势能面.该体系在R=7.76 a 0,θ=111.4°处存在一个近T型的全域极小值,势能值为-178.54 cm^-1,整个势能面表现较强的各向异性....本文利用从头算方法首次计算得到Kr原子与CS分子在“冻结核”近似下的相互作用离散势能点,并拟合得到二维势能面.该体系在R=7.76 a 0,θ=111.4°处存在一个近T型的全域极小值,势能值为-178.54 cm^-1,整个势能面表现较强的各向异性.在该势能面基础上数值求解体系的薛定谔方程,计算得到体系J≤15的束缚态能级及微波谱跃迁频率.展开更多
基金Project supported by the National Natural Science Foundation of China
文摘[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .
文摘本文利用从头算方法首次计算得到Kr原子与CS分子在“冻结核”近似下的相互作用离散势能点,并拟合得到二维势能面.该体系在R=7.76 a 0,θ=111.4°处存在一个近T型的全域极小值,势能值为-178.54 cm^-1,整个势能面表现较强的各向异性.在该势能面基础上数值求解体系的薛定谔方程,计算得到体系J≤15的束缚态能级及微波谱跃迁频率.