PMID- 19355749
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20090807
LR  - 20090409
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 130
IP  - 13
DP  - 2009 Apr 7
TI  - Quantum rate dynamics for proton transfer reactions in condensed phase: the exact 
      hierarchical equations of motion approach.
PG  - 134505
LID - 10.1063/1.3097128 [doi]
AB  - We apply the recently developed Liouville space hierarchical equations of motion 
      (HEOM) method to calculate the quantum rate dynamics for a model system of proton 
      transfer reaction in condensed phase, which consist of a double well coupled to a 
      harmonic bath with the Debye spectral density. The HEOM method provides a new way 
      to directly calculate nonequilibrium reduced system dynamics, and the calculated 
      reaction rate constants compare well with previous numerical exact results. The 
      HEOM method also allows us to perform long time simulations, which enables 
      systematic studies of the reaction dynamics at low frictions. The applicability 
      of perturbative quantum master equations at various orders is also investigated 
      by comparing with numerical exact HEOM results.
FAU - Chen, Liping
AU  - Chen L
AD  - Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, 
      Chinese Academy of Sciences, Zhongguancun, Beijing 100190, China.
FAU - Shi, Qiang
AU  - Shi Q
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2009/04/10 09:00
MHDA- 2009/04/10 09:01
CRDT- 2009/04/10 09:00
PHST- 2009/04/10 09:00 [entrez]
PHST- 2009/04/10 09:00 [pubmed]
PHST- 2009/04/10 09:01 [medline]
AID - 10.1063/1.3097128 [doi]
PST - ppublish
SO  - J Chem Phys. 2009 Apr 7;130(13):134505. doi: 10.1063/1.3097128.