| 释义 |
QCISD
基本例句
组态相关方法¹⁰⁰
The reactions of Owith ground state CH2NHwere investigated using B3LYP,MP2,andQCISDmethods using 6-311Gand aug-cc-pVDZ basis sets.采用B3LYP、MP2和QCISD三种方法在6-311G和aug-cc-pVDZ基组水平上对三线态O原子与CH2NH的反应进行了详细的理论研究.
An ab intio study on the reaction of chlorine atom with trans-butadieneWe examined this reaction at theQCISD/aug-cc-pVDZ//MP2/6-311G level of theory.我们利用QCISD/aug-cc-pVDZ//MP2/6-311G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。
The energies, equilibrium geometries and harmonic frequenies of these three electronic states have been calculated and compared using the methods of UHF, CID, UCISD andQCISDwith the basis set 6-311G??.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 equilibrium structure and dissociation energy of TF molecule at the ground state are calculated and optimized using quantum chemistry methods CCSDandQCISDat the 6-311++G** and cc-pvdz basis set.电子相关耦合族方法CCSD和QCISD以及基组6-311++G**和cc-pvdz是目前最可靠的单参考组态方法。 利用其对TF分子的基态进行优化计算;使优化的平衡间距分别为0.;091 599 872 nm;0
Abstract : The bimolecular single collision reaction potential energy surface of an isocyanate NCO radical with a ketene CH2CO molecule was investigated by means of B3LYP andQCISDmethods.摘要 ： 采用B3LYP和QCISD方法计算得到了NCO自由基与乙烯酮双分子单碰撞反应势能面。
Keywords radical cations;sulfur oxide anions;hyperfine structure;DFT B3LYP;QCISD;自由基阳离子;硫氧阴离子;超精细偶合常数;密度泛函理论;QCISD方法; |