The large HOMO–LUMO gaps of metal encapsulated silicon clusters and weak reactivity could be used for optical absorption and photoluminescence in the visible region. Kumar et al. [57] calculated the absorption
http://chemical-quantum-images.blogspot.com/2013/04/band-gaps.html Koopmans theorem:在假设ionization后分子没有relax process的前提下,认为VIP≈-E(HOMO)、VEA≈-E(LUMO),因此VIP-VEA≈E(LUMO)-E(HOMO),即fundamental gap≈HOMO-LUMO gap。 根据前面所说,HOMO-LUMO gap为理论计算值,fundamental gap为实际...
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, ...
In Figure 4c, it can be observed that the band gaps have some difference. However, the trend ...
homo-lumo gap 读音:美英 homo-lumo gap基本解释 HOMO-LUMO能隙 分词解释 gap缺口
We used the DFT method to compute the HOMO-LUMO gaps of three representative PAHs (naphthalene, pyrene, coronene) in their substituted and unsubstituted forms. The functionalities considered are C2H5, C2H3, C6H5, OH, CHO and COOH groups. Additionally, the impact of PAH stacking on the HOMO...
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...
HOMO-LUMO Gap «on:April 01, 2011, 07:33:28 PM » Hi, I am reading a paper for my quantum seminar, and there is a table listing HOMO-LUMO gaps for a number of fullerenes with differing n (number of carbons). I was wondering, what does the HOMO-LUMO gap signify? (ie: What...
The trends in HOMO–LUMO gaps of the model dyes correlate with the excitation energies computed with time‐dependent density functional theory at CAMY‐B3LYP. Design principles could be developed from these analyses, which led to a proof‐of‐concept linear D‐π‐A with a strong excited‐state...
The HOMO?LUMO energy gaps decrease in the order NVC > M1 > B1 > M2 > B2. The considerable coupling between the carbazole and(CO)3inM1createsanasymmetricenvironmentaboutthechromiumatom,leadingtomodestsecond-orderresponses.ThePPh3ligand is acting as a donor which increases the donating strength of...