The equilibrium structure and dissociation energy of TF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSD(T)and QCISD(T) at the 6-311++G** and cc-pvdz basis set.
英
美
- 電子相關(guān)耦合族方法CCSD(T)和QCISD(T)以及基組6-311++G**和cc-pvdz是目前最可靠的單參考組態(tài)方法。 利用其對TF分子的基態(tài)進(jìn)行優(yōu)化計算；使優(yōu)化的平衡間距分別為0.；091 599 872 nm；
