According to the Mulliken charge analysis, theCo2Pcluster carries a significant positive charge after adsorption, due to the charge transfer occurring from the adsorbate to the substrate. Moreover, the frontier molecular orbital analysis shows that the cluster-surface binding occurs mostly through the ...
用Castep在计算的时候选中Population,计算完后看输出文件就有
Interaction energy, NBO, and Mulliken charge analysis were used to evaluate the sensing ability of PANI ES for different analytes. Interaction energies are ... Habib,Ullah,Anwar-ul-Haq,... - 《J.phys.chem.c》 被引量: 28发表: 2013年 Tempered orbital energies in SCF MO calculations and the...
and VEA that, along with the increase of the CO molecules,the ability of detaching electrons is weakened and the ability of obtaining electrons is improved.The Mulliken charge analysis shows that the magnetic moment of Pd_5 is 2μ_B,however,Pd_5(CO)_n(n= 1～6) has no magnetic moment....
Mulliken Encyclopedia Wikipedia (ˈmʌlɪkən) n (Biography)Robert Sanderson.1896–1986, US physicist and chemist, who won the Nobel prize for chemistry (1966) for his work on bonding and the electronic structure of molecules Collins English Dictionary – Complete and Unabridged, 12th Edit...
Mulliken布居数 1. Comparing the Bond Mulliken population,we found which bond was the initial bond for pyrolysis and then we got the intermediate. 用密度泛函 ( DFT)方法 ,在 UB3LYP/6- 31 G( d)水平上研究了煤中吡啶型氮的热解机理 ,对热解过程中由于官能团周围环境的不同而形成的三类吡啶自由基...
Analysis of Charge-Transfer Complex Absorption Spectra and the Applicability of the Mulliken two-State Modeldoi:10.1080/00387010009350142Complete absorption spectra, free from interference due to an unbound acceptor and donor, of several charge-transfer complexes have been examined. These spectra serve as...
Mulliken charge analysis indicates that in all the cases there is electron density transfer to adsorbed clusters from the zeolite lattice. In the case of both gas-phase and adsorbed Au-Pd clusters, all the Pd atoms were positively charged, and all the Au atoms were negatively charged due to ...
The Mulliken charge analysis (Table S4) showed that more electrons transferred to CO on X-Mo2C than that on bare Mo2C. Therefore, the addition of alkali metal atoms increased the adsorption of CO as compared with the clean surface and resulted in longer C–O bonds. 3.2.3. Adsorption of O...
(EIT) between the electron donor and acceptor20, which equals to the reorganization energy (λ) for symmetrical system (ΔG° = 0) based onEIT = ΔG° + λ(refs.9,11). Analysis of the IVCT band using the Mulliken–Hush formalism (Eq. (4))9,21leads to the coupling ...