The DOI matches its Crossref record; 22 of the 22 references it cites were found in a registry or an index.
Direct semiclassical simulation of photochemical processes with semiempirical wave functions
Abstract
We describe a new method for the simulation of excited state dynamics, based on classical trajectories and surface hopping, with direct semiempirical calculation of the electronic wave functions and potential energy surfaces (DTSH method). Semiempirical self-consistent-field molecular orbitals (SCF MO’s) are computed with geometry-dependent occupation numbers, in order to ensure correct homolytic dissociation, fragment orbital degeneracy, and partial optimization of the lowest virtuals. Electronic wave functions are of the MO active space configuration interaction (CI) type, for which analytic energy gradients have been implemented. The time-dependent electronic wave function is propagated by means of a local diabatization algorithm which is inherently stable also in the case of surface crossings. The method is tested for the problem of excited ethylene nonadiabatic dynamics, and the results are compared with recent quantum mechanical calculations.
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Cites
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Cited by
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Critical appraisal of the fewest switches algorithm for surface hopping
Granucci, G., & Persico, M. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2715585 · Cited by 721
Self-citationAb Initio Nonadiabatic Quantum Molecular Dynamics
Curchod, B. F. E., & Martínez, T. J. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00423 · Cited by 709
Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics
Barbatti, M., Ruckenbauer, M., Plasser, F., Pittner, J., Granucci, G., Persico, M., & Lischka, H. (2014) · WIREs Computational Molecular Science · doi:10.1002/wcms.1158 · Cited by 507
Self-citationImprota, R., Santoro, F., & Blancafort, L. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00444 · Cited by 499
Metadata
- Authors
- Granucci, G., Persico, M., & Toniolo, A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-06-22
- Volume
- 114
- Issue
- 24
- Pages
- 10608-10615
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2080194069
- Cited by
- 485
- References
- 22
- FWCI
- 3.06
- Type
- journal article
- Language
- en
- Open access
- closed
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