Quantum algorithm for simulating molecular vibrational excitations.
Phys Chem Chem Phys
; 22(44): 25528-25537, 2020 Nov 18.
Article
in En
| MEDLINE
| ID: mdl-33156301
ABSTRACT
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for simulating molecular vibrational excitations during vibronic transitions. We discuss how a special-purpose quantum computer can be programmed with molecular data to optimize a vibronic process such that desired modes get excited during the transition. We investigate the effect of such excitations on selective bond dissociation in pyrrole and butane during photochemical and mechanochemical vibronic transitions. The results are discussed with respect to experimental observations and classical simulations. We also introduce quantum-inspired classical algorithms for simulating molecular vibrational excitations in special cases where only a limited number of modes are of interest.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Type of study:
Prognostic_studies
Language:
En
Journal:
Phys Chem Chem Phys
Journal subject:
BIOFISICA
/
QUIMICA
Year:
2020
Document type:
Article
Affiliation country:
Canada
Publication country:
ENGLAND
/
ESCOCIA
/
GB
/
GREAT BRITAIN
/
INGLATERRA
/
REINO UNIDO
/
SCOTLAND
/
UK
/
UNITED KINGDOM