PMID- 16599719
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20070727
LR  - 20060407
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 124
IP  - 12
DP  - 2006 Mar 28
TI  - Theoretical study of ion desorption from poly-(methyl methacrylate) and 
      poly-(isopropenyl acetate) thin films through core excitation.
PG  - 124901
AB  - Site-specific chemical reactions following core excitation of poly-(methyl 
      methacrylate) (PMMA) and poly-(isopropenyl acetate) (PiPAc) thin films were 
      investigated. New x-ray absorption spectra of PMMA and PiPAc at the C and O K 
      edges and theoretical spectra within the framework of density functional theory 
      using model molecules were reported, and some new peak assignments were proposed 
      for these spectra. Core-hole excited state molecular dynamics simulations were 
      performed to discuss dissociation dynamics for the target systems, and some 
      specific reaction mechanisms were discussed and explained theoretically; for 
      example, the amount of CH3 ion fragments for PMMA was enhanced at the C and O K 
      edges through the existence of the repulsive sigma*(O-CH3) excited state.
FAU - Takahashi, Osamu
AU  - Takahashi O
AD  - Department of Chemistry, Hiroshima University, Higashi-Hiroshima 739-8526, Japan. 
      shu@hiroshima-u.ac.jp
FAU - Tabayashi, Kiyohiko
AU  - Tabayashi K
FAU - Wada, Shin-ichi
AU  - Wada S
FAU - Sumii, Ryouhei
AU  - Sumii R
FAU - Tanaka, Kenichiro
AU  - Tanaka K
FAU - Odelius, Michael
AU  - Odelius M
FAU - Pettersson, Lars G M
AU  - Pettersson LG
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2006/04/08 09:00
MHDA- 2006/04/08 09:01
CRDT- 2006/04/08 09:00
PHST- 2006/04/08 09:00 [pubmed]
PHST- 2006/04/08 09:01 [medline]
PHST- 2006/04/08 09:00 [entrez]
AID - 10.1063/1.2176605 [doi]
PST - ppublish
SO  - J Chem Phys. 2006 Mar 28;124(12):124901. doi: 10.1063/1.2176605.