molecular geometry例句翻译_写作句库

molecular geometry

1.In the VSEPR, the Mulliken-Walsh and the ESF thecries, the molecular-geometry is studied through different concepts.

VSEPR理论、Mulliken—Walsh理论和静电力理论通过不同的概念研究分子的几何构型。收藏指正

2.On Improvement of Accuracy of the Total Energy Calculated by DV-Xα SCC Method and Its Application to Calculate the Molecular Geometry and Vibrational Force Constants

提高DV－X＿αSCC方法总能量精度及用于分子几何与振动力常数计算收藏指正

3.In this work,a full optimal calculation on the molecular geometry and electronic structure of C24H30O8 has been performed using density functional theory(DFT) methods at B3LYP/6-31G* level.

采用密度泛函理论(DFT)方法,在B3LYP/6-31G*水平下全优化得到了该化合物的分子几何构型和电子结构;收藏指正

4.Firstly, the molecular geometry, electronic structure, IR spectra and thermodynamic properties of octahydro4,3,5,7-tetranitro-l,3,5,7-tetrazocine (HMX) are obtained using density functional theory (DFT) method at B3LYP 76-3 1 1++ G * * lever.

首先，用密度泛函理论(DFT)B3LYP方法，取6-311++G~(**)基组，研究环四甲撑四硝胺(HMX)分子的几何构型、电子结构、IR谱和热力学性质。收藏指正

5.Density functional theory(DFT) and ab initio method have been employed to op timize the molecular geometry of (1,2-μ_2-H)(1,2-μ_2-L)Os_3(CO)_ 10 (L: Cl, Br, I)at B3LYP/CEP-4G, B3LYP/LanL2DZ, RHF/CEP-4G and RHF/La nL2DZ levels, respectively.

用密度泛函理论和从头计算(abinitio)方法,在B3LYP CEP 4G ,B3LYP LanL2DZ和RHF CEP 4G ,RHF LanL2DZ水平上,全优化计算了(1,2 μ2 H) (1,2 μ2 L)Os3(CO) 1 0 (L :Cl,Br,I)的分子几何构型和电子结构;收藏指正

6.Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP method. Molecular orbitals and excited states for Re2(edt)4 were calculated with single excitation configuration interactions (CIS) method.

用密度泛函理论中的B3LYP/CEP-4G方法对Re2（edt）4进行了结构优化和自然键轨道计算,并用单电子激发组态相互作用方法（CIS）计算了Re2（edt）4的分子轨道和激发态。收藏指正

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molecular geometry

汉英释义

分子几何学