PMID- 27045948
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180123
LR  - 20180123
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 120
IP  - 27
DP  - 2016 Jul 14
TI  - A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic 
      Structure Calculations: Redetermination of the First Adiabatic Ionization Energy 
      (AIE).
PG  - 5220-9
LID - 10.1021/acs.jpca.6b01039 [doi]
AB  - In this work, hydrogen peroxide has been studied with threshold photoelectron 
      (TPE) spectroscopy and photoelectron (PE) spectroscopy. The TPE spectrum has been 
      recorded in the 10.0-21.0 eV ionization energy region, and the PE spectrum has 
      been recorded at 21.22 eV photon energy. Five bands have been observed which have 
      been assigned on the basis of UCCSD(T)-F12/VQZ-F12 and IP-EOM CCSD calculations. 
      Vibrational structure has only been resolved in the TPE spectrum of the first 
      band, associated with the X̃(2)Bg H2O2(+) <-- X̃(1)A H2O2 ionization, on its low 
      energy side. This structure is assigned with the help of harmonic Franck-Condon 
      factor calculations that use the UCCSD(T)-F12a/VQZ-F12 computed adiabatic 
      ionization energy (AIE), and UCCSD(T)-F12a/VQZ-F12 computed equilibrium geometric 
      parameters and harmonic vibrational frequencies for the H2O2 X̃(1)A state and the 
      H2O2(+) X̃(2)Bg state. These calculations show that the main vibrational 
      structure on the leading edge of the first TPE band is in the O-O stretching mode 
      (omega3) and the HOOH deformation mode (omega4), and comparison of the simulated spectrum 
      to the experimental spectrum gives the first AIE of H2O2 as (10.685 +/- 0.005) eV 
      and omega4 = (850 +/- 30) and omega3 = (1340 +/- 30) cm(-1) in the X̃(2)Bg state of H2O2(+). 
      Contributions from ionization of vibrationally excited levels in the torsion mode 
      have been identified in the TPE spectrum of the first band and the need for a 
      vibrationally resolved TPE spectrum from vibrationally cooled molecules, as well 
      as higher level Franck-Condon factors than performed in this work, is emphasized.
FAU - Schio, Luca
AU  - Schio L
AD  - IOM-CNR Tasc Laboratory , SS-14, Km 163.5, Area Science Park, 34149 Basovizza, 
      Trieste, Italy.
FAU - Alagia, Michele
AU  - Alagia M
AD  - IOM-CNR Tasc Laboratory , SS-14, Km 163.5, Area Science Park, 34149 Basovizza, 
      Trieste, Italy.
FAU - Dias, Antonio A
AU  - Dias AA
AD  - LIBPhys-UNL, Laboratory for Instrumentation, Biomedical Engineering and Radiation 
      Physics, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, Universidade 
      NOVA de Lisboa , Caparica, Portugal.
FAU - Falcinelli, Stefano
AU  - Falcinelli S
AD  - Dipartimento di Ingegneria Civile ed Ambientale, Universita di Perugia , 06125 
      Perugia, Italy.
FAU - Zhaunerchyk, Vitali
AU  - Zhaunerchyk V
AD  - Department of Physics, University of Gothenburg , 41296 Gothenburg, Sweden.
FAU - Lee, Edmond P F
AU  - Lee EP
AD  - School of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, 
      United Kingdom.
AD  - Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic 
      University , Hung Hom, Hong Kong.
FAU - Mok, Daniel K W
AU  - Mok DK
AD  - Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic 
      University , Hung Hom, Hong Kong.
FAU - Dyke, John M
AU  - Dyke JM
AD  - School of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, 
      United Kingdom.
FAU - Stranges, Stefano
AU  - Stranges S
AD  - IOM-CNR Tasc Laboratory , SS-14, Km 163.5, Area Science Park, 34149 Basovizza, 
      Trieste, Italy.
AD  - Department of Chemistry and Drug Technologies, Sapienza University , P.le A. Moro 
      5, 00185 Rome, Italy.
LA  - eng
PT  - Journal Article
DEP - 20160414
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2016/04/06 06:00
MHDA- 2016/04/06 06:01
CRDT- 2016/04/06 06:00
PHST- 2016/04/06 06:00 [entrez]
PHST- 2016/04/06 06:00 [pubmed]
PHST- 2016/04/06 06:01 [medline]
AID - 10.1021/acs.jpca.6b01039 [doi]
PST - ppublish
SO  - J Phys Chem A. 2016 Jul 14;120(27):5220-9. doi: 10.1021/acs.jpca.6b01039. Epub 
      2016 Apr 14.