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- QCISD（T）//MP2QCISD (T)//MP2
- QCISD（T）／／MP2QCISD(T)//MP2 (full)
- 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.
- MP2方法MP2
- QCISD方法QCISD method
- MP2_BM算法MP2_BM Algorithm
- QCISD（T）／／BHandHLYPQCISD(T)//BHandHLYP
- MP2/AUG-cc-pVDZMP2/AUG-cc-pVDZ
- 二階微擾理論（MP2）Second-order Moller-Plesset perturbation theory (MP2)
- 胸腺嘧啶-BH_3構型與性質(zhì)的DFT和MP2研究Structures and Properties of Thymine-BH_3Complex: DFT and MP2 Calculation
- 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??.
- 尿嘧啶-BH_3復合物構型與性質(zhì)的MP2理論研究An insight into the structures and properties for uracil-BH_3 complex with second order M?ller-plesset perturbation theory(MP2) calculations
- MP2/SDD 水平上優(yōu)化了反應物、過(guò)渡態(tài)、中間體和產(chǎn)物的幾何構型。The geometry optimizations of reactant, transition state, intermediate and product are made at MP_2/SDD level.
- 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.
- 在二級微擾理論的計算下(MP2/aug-cc-pvdz+BF)，體系平衡幾何的頻率計算值都為正。It was found to have equilibrium geometry with all frequencies real at the second-order M? ller-Plesset perturbation (MP2/aug-cc-pvdz+BF) level.
- 我們利用CCSD(T)/aug-cc-pVDZ//MP2/6-311+G(d，p)方法，對該反應進(jìn)行了理論研究。An ab intio study on the reaction of bromine atom with ethyleneWe examined this reaction at the CCSD(T)/aug-cc-pVDZ//MP2/6-311+G(d, p) level of theory.
- 因此,當計算這些中小型疊氮化合物中離解掉疊氮基的鍵離解能時(shí),用MP2/6-31+G是一種可靠的計算方法.Therefore, for small- and medium-sized molecular system of azido compounds with removing azide groups, MP2/6-31+G** method well be a reliable method to calculate the BDEs.
- 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.
- 使用aug-cc-pVDZ基組附加鍵函數的方法，水分子四聚體負離子(H2O)4-的Ci－對稱(chēng)性異構體在MP2方法下被優(yōu)化得到。Using aug-cc-pVDZ basis sets supplemented with diffused bond functions, the (H2O)4- isomer of the water tetramer anion in Ci-symmetry was optimized at the MP2 level.
