Related Experiment Video
Updated: Apr 18, 2026
08:04
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
9.1K
Electronic excitations in molecular solids: bridging theory and experiment
Jonathan M Skelton1, E Lora da Silva, Rachel Crespo-Otero
1Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK. j.m.skelton@bath.ac.uk.
Faraday Discussions
|January 30, 2015
Summary
Computational chemistry aids spectroscopic data analysis. Combining periodic and molecular calculations accurately models molecular crystals, improving understanding of electronic excitations and isomerisation energetics.
Area of Science:
- Computational chemistry
- Quantum chemistry
- Spectroscopy
Background:
- Computational chemistry is vital for modeling spectroscopic data.
- Electronic excitations and photochemistry challenge quantum-chemical methods.
- Modeling molecular crystals requires high-level theory and environmental considerations.
Purpose of the Study:
- To review quantum-chemical techniques for environmental influences.
- To evaluate implicit-solvent models for molecular crystals.
- To accurately predict isomerisation energetics and spectroscopic properties.
Main Methods:
- Review of quantum-chemical methods.
- Combination of periodic and molecular calculations.
- Quantitative evaluation of implicit-solvent models.
Main Results:
- Accurate reproduction of isomerisation energetics.
- Successful prediction of spectroscopic properties for [Ni(Et4dien)(η2-O,ON)(η1-NO2)].
- Demonstration of synergy between periodic and molecular calculations.
Conclusions:
- Synergistic approach aids molecular crystal studies.
- Provides a basis for investigating excited-state dynamics.
- Supports further methodological development in computational chemistry.
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