Flexible H2O2 in water: Electronic structure from photoelectron spectroscopy and Ab initio calculations

Journal of Physical Chemistry A

Volumn 115, Issue 23, 2011, Pages 6239-6249

  Thürmer, Stephan ^a   Seidel, Robert ^a   Winter, Bernd ^a   Ončák, Milan ^b,c   Slavíček, Petr ^b,c  

^a HAHN MEITNER INSTITUT   (Germany)

^b INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; CONFORMATIONAL CHANGE; CORE LEVELS; DFT METHOD; ELECTROSTATIC EFFECT; GAS PHASE MOLECULES; GROUND-STATE DENSITY; H2O MOLECULES; HYDRATION EFFECTS; IONIZED STATE; LIQUID-JET; ORBITALS; PATH-INTEGRAL; PEAK WIDTHS; PHOTOELECTRON SPECTRUM; RED-SHIFTED; SOLVATION SHELL; SPECIFIC INTERACTION; SPECTRAL INTENSITY; VALENCE ELECTRON;

BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDRATION; IONIZATION OF GASES; MOLECULES; PHOTOELECTRICITY; PHOTOELECTRONS; PHOTONS; SOLVATION;

PHOTOELECTRON SPECTROSCOPY;

HYDROGEN PEROXIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY; X RAY PHOTOELECTRON SPECTROSCOPY;

ELECTRONS; HYDROGEN PEROXIDE; MOLECULAR STRUCTURE; PHOTOELECTRON SPECTROSCOPY; QUANTUM THEORY;

EID: 79959947608     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp111674s     Document Type: Article

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