「Energy gap」一般指的是电子在两个特定的不同状态下的能量差,这里提到的有三种: HOMO-LUMO gap:E(LUMO)减去E(HOMO);由于二者都是人为规定下的计算产物,因此HOMO、LUMO以及HOMO-LUMO gap并非可测物理量(physical observables)。 Fundamental gap:定义是气相垂直电离能(VIP)减去气相垂直电子亲和能(VEA)。可实验...
3. HOMO–LUMO Energy Gaps in H2 and C2H2 If H2 is exposed to light of a wavelength with energy equal to ∆E, or the HOMO-LUMO energy gap, this wavelength will be absorbed and the energy will be used to bump one of the electrons from the HOMO to the LUMO, as shown in Figure 2...
Kyoung Hoon Kim,Young-Kyu Han,Jaehoon Jung. Basis set effects on relative energies and HOMO–LUMO energy gaps of fullerene C36[J]. Theoretical Chemistry Accounts . 2005 (4)K.H. Kim, Y.-K. Han, J. Jung, Basis set effects on relative energies and HOMO-LUMO energy gaps of ...
Molecules with exceptionally small HOMO-LUMO gaps. Perepichka, Dmitrii F.,Bryce, Martin R. Angewandte Chemie - International Edition . 2005Perepichka, D.F.; Bryce, M.R.: Molecules with exceptionally small HOMO-LUMO gaps. Angew. Chem. Int. Ed. 44, 5370-5373 (2005)...
theLUMO,HOMOenergy levels and energy gaps of compounds are calculated. Hydrogen bond stabilization energies in dimer and charge transfer in metal complexes are also determined using NBO analysis. The solvent and metal effects on energy gaps of molecules are found. Cu-mediatedguaninecomplex can be pr...
HOMO/LUMO gapsImpact sensitivityNitroaromaticsA high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an accidental stimulus, such as impact. In order to establish a capability for predicting impact sensitivity, ...
Explaining the Closure of Calculated HOMO-LUMO Gaps in Biomolecular SystemsIt is quite alarming that several publications exist in the literature raising serious questions about the applicability of DFT techniques to large-scale systems such as water clusters and proteins [1Greg Lever...
Air-Tolerant 1-Amino-1,3-diphosphacyclobutane-2,4-diyls Featuring Strong Electron-Donating Properties and Small HOMO–LUMO Gapsdoi:10.1002/ejic.201700432HeterocyclesPhosphorusNitrogenAnionsRadicalsJohn Wiley & Sons, LtdEuropean Journal of Inorganic Chemistry...
Effect of charge on the interaction of two C60 molecules from MNDO and ab initio UHF methods: stability and HOMO-LUMO gapsSantosJ.D.LongoE.TaftC.A.ingentaconnectJournal of Molecular Structure
Cyclopentadithiophene dimers containing 1,3-dioxalane, ketone, or dicyanovinylene as bridging groups showed red-shifted absorption compared to quaterthiophene in their UV-vis-NIR spectra and bridging groups have large influence on the reduction potentials but not on the oxidation potentials. [...