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- QCISD（T）／／BHandHLYP QCISD(T)//BHandHLYP
- QCISD方法 QCISD method
- QCISD（T）//MP2 QCISD (T)//MP2
- QCISD（T）／／MP2 QCISD(T)//MP2 (full)
- 计算并比较了在6－311G?基集合，UHF、CID、UCISD和QCISD水平下N2分子上述三个电子态的平衡结构和谐振频率； The energies, equilibrium geometries and harmonic frequenies of these three electronic states have been calculated and compared using the methods of UHF, CID, UCISD and QCISD with the basis set 6-311G??.
- 我们利用QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d，p)方法，对氯原子与1，3-丁二烯的之间反应进行了详尽的理论研究。 An ab intio study on the reaction of chlorine atom with trans-butadieneWe examined this reaction at the QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d, p) level of theory.
- 采用B3LYP、MP2(full)和QCISD三种方法在6-311G(d,p)和aug-cc-pVDZ基组水平上对三线态O(3P)原子与CH2NH(s)的反应进行了详细的理论研究. The reactions of O(3P)with ground state CH2NH(s)were investigated using B3LYP,MP2(full),and QCISD methods using 6-311G(d,p)and aug-cc-pVDZ basis sets.
- 用量子化学计算方法CCSD和QCISD,分别在基组6-311++G**和TZV下,优化计算了DBr分子基态的平衡结构和离解能,得到的平衡核间距与实验值基本吻合. The equilibrium structure and dissociation energy of DBr molecule at the ground state are calculated and optimized using quantum chemistry methods CCSDand QCISD at the 6-311++G** and TZV basis set. The equilibrium nuclear distance is agree with experiment data.
- 用量子化学计算方法与基组CCSD(T)/6-311++G(3DF,2PD)、QCISD(T)/6-311++G(3DF,2P)、QCISD(T)/aug-cc-pvtz和CCSD(T)/cc-pvtz,优化计算了NaH分子基态的平衡结构和离解能,得到的平衡核间距与实验值基本吻合。 The equilibrium structure and dissociation energy of NaH molecule at the ground state are calculated and optimized using quantum chemistry methods,CCSD(T)and QCISD(T) at the following basis sets:6-311++G(3DF,2PD), 6-311++G(3DF,2P),aug-cc-pvtz and cc-pvtz. The equilibrium nuclear distance agrees with experiment data.
