QCISD相关论文
采用B3LYP、QCISD、MP2方法在6-311+G*基组水平上对HN3+NH2CN→5-AT的环加成反应进行了研究,用气相条件下的计算方法结合SCRF/PCM......
采用B3LYP、QCISD、MP2方法在6-311+G(d)基组水平上对叠氮酸与氨氰环加成反应进行了详细研究。首先对所有的反应物、过渡态和产物......
通过对 BH、 AlH、 BF和 AlF的高级别 ab initio势能曲线计算和理论分析 ,发现在分子的几何构型偏离平衡时 ,由于参考态组态不充分......
在 B3L YP,MP2 ,QCISD,QCISD(T) ,CCSD(T) ,CBS- Q,G2 (MP2 )和 G2的理论水平下 ,对 (Cl2 F) +的单重态和三重态进行了计算。结果......
This paper presents a contact distance dependence analysis scheme and an ab initio calculation application for the elect......
在MP2/6-311++G（d,p）和QCISD（t）/6-311++G（3df,2p）（单点）水平下计算得到了包括8个异构体和12个过渡态的HPO2体系势能面.在势能面上,异构体c......
The potential energy surface of HPS2 system containing nine isomers and fifteen transition states is obtained at MP2/6-3......
Ab initio UMP2 and UQCISD(T) calculations, with 6-311G** basis sets, were performed for the titled reactions. The result......
The potential energy surface of HPO2 system including eight isomers and twelve transition states is predicated at MP2/6-......
在 B3 LYP/ 6-3 1 1 G(d,p)和 QCISD(T) / 6-3 1 1 ++G(3 df ,2 p) (单点 )水平下 ,对 B2 H+ 5阳离子和 B2 H·5自由基全优化得到 ......
通过在MP2/6-311++G(3df,3pd)电子相关校正水平,对H_2S和H_2O分子间可能存在的氢键复合物进行全自由度能量梯度优化,发现了两种能......
The reaction path, the dynamical properties along the reaction path and CVT rate constants are computed by the ab initi......
A recent experimental dtermination[1] of the dissociation energies (Do) for H2N-H, H2N+-H and H2N-H+, the ionization ene......
Ab-Initio studies applying the 3-21G, 6-31G and 6-31G** basis sets and also including the MP2 correction were carried ou......
用HF／3－21G*abinitio法对金属硼化物MB2／MB＋2（M＝Li，Na，Be，Mg，Al）的75个电子态的结构进行了能量梯度法构型优化，再用大基组二次组态相互作用QCIS......
Ab initio calculations have been used to study the decomposition pathways of monofluo-roinethanol. Equilibrium geometri......
The geometries of hyperlithiated compounds OLi_n were optimized by means of HF, MP2 and DFT methods with 6-31G basis se......
The mechanism and dynamical properties for the reaction of NCS and OH radicals have been investigated theoretically. The......
The reaction of acetaldehyde with hydroxyl radical was studied by means of quantum chemical methods. The geometries for......
For the Na + I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The a......
在 QCISD ( T) / / MP2水平下 ,分别采用 6-3 1 1 ++G* * 基组和 SDD基组对重 -轻 -重反应 I+HI(ν=0 )→ IH(ν′=0 ) +I中的 H和......
The mechanism and dynamical properties for the reaction of HCCO radicals with NO were investigated theoretically. The mi......
理论计算表明,由于具有较高的转换势垒和较高的直接解离能,CCNH2这个新的自由基在普通热力学条件下是一个动力学稳定性较高的物种.......
采用B3LYP/6-311G(d),QCISD和CCSD(T)方法,对单重态和三重态SiNP体系的异构化进行了研究.在QCISD/6-311G(d)水平下,得到了7个稳定......
Theoretical Study of the Scattering Resonance State, Reaction Mechanism and Partial Potential Energy
The partial potential energy surface was constructed by ab initio method [QCISD(T)/6-311++G(2df,2pd)]for F+CH4→HF+CH3 r......
在QCISD(T)-赝势法水平上构造了I+HI→IH+I反应体系的偏分势能面,其中包括了最低能量反应途径及附加在其上的振动能级曲线,用该偏......
The reaction mechanisms of HNCS with NH(X3Σ) were theoretically investigated. The minimum energy paths(MEP) of the reac......
对HCO(2A’)自由基与NO(2πu)在单线态势能面上的反应进行了量子化学研究.分别在B3LYP/6-311++G(3df,3pd)和MP2/6-311++G(3df,3pd)......
采用密度泛函理论的B3LYP方法,在6-311++G(d,p)基组水平上研究了CH2F自由基与HNCO的微观反应机理,优化了反应过程中的反应物、中间......
In the stratosphere,CF3Cl(CFC13)can either photodecompose or react directly with atomic oxygen to generate ozone-depleti......
The reaction mechanism of AsCl3 with H2 has been studied by using the method of BHandHLYP in Density Functional Theory (......
Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stabl......
Mechanism and kinetics of the production of hydroxymethyl hydroperoxide in ethene/ozone/water gas-ph
The mechanism and kinetics of the production of hydroxymethyl hydroperoxide (HMHP) in ethene/ ozone/water gas-phase syst......
The novel carbenoid H2Ge=CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations i......
The bimolecular single collision reaction potential energy surface of CN radical with ketene (CH2CO) was investigated by......
The reaction of HCN with O(1D, 3P) radical has been investigated by density functional theory (DFT) and ab initio method......
The reaction mechanism of CN radicals with ClO radicals has been studied theoretically using ab initio and density funct......
用UB3LYP/6-311++G(d,p)和QCISD(单点能)的方法考察了CBr+O2反应在二重态势能面上的反应机理。研究发现该反应在高温过程中重要,且......
从理论上研究了类硅烯H2SiLiF的三元环构型为反应物的二聚反应2H2SiLiF→H2SiSiH2+2LiF。在MP2/6-31G(d)和QCISD(T)/6-31G(d)水......
The geometries of CF3OCF2·, CF3OCFCF3· and CF3OCF2CF2· radicals were investigated by density func-tional theory(DFT) ......
为了弄清CHF与O_2反应在单重态势能面(PES)上的机理,我们在B3LYP/6-311++G(d,p)水平上对该反应作了详细的理论研究。优化了反应势......
采用DFTB3LYP和QCISD方法研究了类硅烯H2C=SiLiBr与RH(R=F,OH,NH2)的插入反应.在B3LYP/6-311+G(d,p)水平上优化了反应势能面上的驻......
本文通过对荣华二采区10...
采用群论及原子分子反应静力学方法，推导了Li2、Na2和NaLi分子基态及低激发态的电子态及相应的离解极限，运用二次组态相互作用方法（QC......
采用DFTB3LYP和QCISD方法研究了不饱和类锗烯H2C!GeLiCl与RH(R=F,OH,NH2)的插入反应.在B3LYP/6-311+G(d,p)水平上优化了反应势能面......
用DFT和QCISD方法研究了类硅烯H2SiClBeCl的构型与异构化反应.结果表明,类硅烯H2SiClBeCl有三种平衡构型,其中四面体构型能量最低,......
