Caricamento...
Simulation of vibronic spectra of flexible systems: hybrid DVR-harmonic approaches
Our general framework for the simulation of vibrational signatures in electronic spectra has been extended to treat one large-amplitude motion (LAM) at the anharmonic level, coupled to the other small amplitude motions (SAM) treated as harmonic. The coupling between LAM and SAM is minimized thanks t...
Salvato in:
| Pubblicato in: | J Chem Theory Comput |
|---|---|
| Autori principali: | , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2017
|
| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5732573/ https://ncbi.nlm.nih.gov/pubmed/28467703 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00236 |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne! !
|