PMID- 22029304
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20120215
LR  - 20111027
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 135
IP  - 15
DP  - 2011 Oct 21
TI  - Time-averaging approximation in the interaction picture: absorption line shapes 
      for coupled chromophores with application to liquid water.
PG  - 154114
LID - 10.1063/1.3654005 [doi]
AB  - The time-averaging approximation (TAA), originally developed to calculate 
      vibrational line shapes for coupled chromophores using mixed quantum/classical 
      methods, is reformulated. In the original version of the theory, time averaging 
      was performed for the full one-exciton Hamiltonian, while herein the time 
      averaging is performed on the coupling (off-diagonal) Hamiltonian in the 
      interaction picture. As a result, the influence of the dynamic fluctuations of 
      the transition energies is more accurately described. We compare numerical 
      results of the two versions of the TAA with numerically exact results for the 
      vibrational absorption line shape of the OH stretching modes in neat water. It is 
      shown that the TAA in the interaction picture yields theoretical line shapes that 
      are in better agreement with exact results.
CI  - (c) 2011 American Institute of Physics
FAU - Yang, Mino
AU  - Yang M
AD  - Department of Chemistry, Chungbuk National University, Cheongju, Chungbuk 
      361-763, South Korea. minoyang@chungbuk.ac.kr
FAU - Skinner, J L
AU  - Skinner JL
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2011/10/28 06:00
MHDA- 2011/10/28 06:01
CRDT- 2011/10/28 06:00
PHST- 2011/10/28 06:00 [entrez]
PHST- 2011/10/28 06:00 [pubmed]
PHST- 2011/10/28 06:01 [medline]
AID - 10.1063/1.3654005 [doi]
PST - ppublish
SO  - J Chem Phys. 2011 Oct 21;135(15):154114. doi: 10.1063/1.3654005.