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- QCISD（T）／／BHandHLYPQCISD(T)//BHandHLYP
- QCISD方法QCISD method
- QCISD（T）//MP2QCISD (T)//MP2
- QCISD（T）／／MP2QCISD(T)//MP2 (full)
- 計算并比較了在6－311G?基集合，UHF、CID、UCISD和QCISD水平下N2分子上述三個(gè)電子態(tài)的平衡結構和諧振頻率；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??.
- 我們利用QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d，p)方法，對氯原子與1，3-丁二烯的之間反應進(jìn)行了詳盡的理論研究。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三種方法在6-311G(d,p)和aug-cc-pVDZ基組水平上對三線(xiàn)態(tài)O(3P)原子與CH2NH(s)的反應進(jìn)行了詳細的理論研究.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.
- 用量子化學(xué)計算方法CCSD和QCISD,分別在基組6-311++G**和TZV下,優(yōu)化計算了DBr分子基態(tài)的平衡結構和離解能,得到的平衡核間距與實(shí)驗值基本吻合.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.
- 用量子化學(xué)計算方法與基組CCSD(T)/6-311++G(3DF,2PD)、QCISD(T)/6-311++G(3DF,2P)、QCISD(T)/aug-cc-pvtz和CCSD(T)/cc-pvtz,優(yōu)化計算了NaH分子基態(tài)的平衡結構和離解能,得到的平衡核間距與實(shí)驗值基本吻合。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.
