Questions tagged [photochemistry]

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12
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1answer
128 views

Deviation caused by using DFT in Non-Adiabatic Molecular Dynamics

To calculate the excited state properties and processes of semiconductors (e.g. during the photocatalysis process), can be important. Non-Adiabatic Molecular Dynamics (NAMD) is one of the popular ...
10
votes
0answers
88 views

Is there an example in which TD-DFT was successful in describing photophysical or photochemical processes?

Time-dependent Density Functional Theory has been around for quite a while now, seeing Density-Functional Theory for Time-Dependent Systems, and so it has been developed extensively, implemented in ...
8
votes
1answer
110 views

What phosphorescence material emits light for a 1 hour period?

I am looking for a phosphorescence material that emits light (400nm - 600nm). The trick is I need the material not to heat up when absorbing or discharging the light, so basically, I hope it maintains ...
7
votes
0answers
87 views

How to classify ionic and covalent excited-states?

In spectroscopy it is common to describe excited-states as ionic or covalent. I understand the concept on a toy model e.g. $\ce{H2}$ with a minimal basis set \begin{align} \Phi_0 &= [\chi_A(1) + \...
13
votes
1answer
118 views

What progress has been made in modelling photocatalytic reactions on semiconductor surfaces?

For example, are there any methods to allow for modeling of photo-oxidation or photo-reduction of a compound on a semiconductor surface? It appears there has been a lot of work on the bulk properties ...