banana bond orbital例句翻译_写作句库

banana bond orbital

1.The results of the natural bond orbital (NBO) analyses also show that donor to acceptor interactions make mainly contribution to the stabilities of complexes.

NBO分析结果也说明在相互作用体系中,电子给体轨道与电子受体轨道之间的相互作用(即电荷转移相互作用)对于维持相互作用体系的稳定都起着非常重要的作用;收藏指正

2.A procedure for constructing a highly localized and symmetrical bond orbital basis set with the π systems separated off from the σ frameworks has been developed. It is a four-step procedure: (1)over the opened-shell localized fragment molecular orbital (FMO) basis set [?_k,?_i,?_j] where ?_i∈doubly occ.

高度定域的、对称的、键轨道基组的建立是一个多步的计算程序 :( 1)以定域片断轨道 [?k,?i,?j]为基 ,对分子作有条件的RHF运算 ,算得FUL和DSIo 态的片断分子轨道 [Фol′,Фon,Фom]和 [Фl,Фn,Фm].收藏指正

3.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

4.banana