The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Molecular dynamics in low-spin excited states
Abstract
A Kohn–Sham-like formalism is introduced for the treatment of excited singlet states. Motivated by ideas of Ziegler’s sum method and of restricted open-shell Hartree–Fock theory, a self-consistent scheme is developed that allows the efficient and accurate calculation of excited state geometries. Vertical as well as adiabatic excitation energies for the n→π* transitions of several small molecules are obtained with reasonable accuracy. As is demonstrated for the cis-trans isomerization of formaldimine, our scheme is suited to perform molecular dynamics in the excited singlet state. This represents a first step towards the simulation of photochemical reactions of large systems.
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Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
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Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
Self-citationBrunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
Ribas-Arino, J., & Marx, D. (2012) · Chemical Reviews · doi:10.1021/cr200399q · Cited by 448
Self-citationFirst-principles simulation of photoreactions in biological systems
Rossle, S. (2009) · Frontiers in Bioscience · doi:10.2741/3574 · Cited by 9
Metadata
- Authors
- Frank, I., Hutter, J., Marx, D., & Parrinello, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-03-08
- Volume
- 108
- Issue
- 10
- Pages
- 4060-4069
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1973137718
- Cited by
- 275
- References
- 1
- FWCI
- 6.62
- Type
- journal article
- Language
- en
- Open access
- closed
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- Frank, I., Hutter, J., Marx, D., & Parrinello, M. (1998). Molecular dynamics in low-spin excited states. The Journal of Chemical Physics. https://doi.org/10.1063/1.475804
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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