About the collapse of the 3.3 μm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment

Journal of Chemical Physics

Volumn 133, Issue 5, 2010, Pages

  Pauzat, Fraņoise ^a   Pilḿ, Julien ^a,b   Toulouse, Julien ^a   Ellinger, Yves ^a  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b UNIVERSITÉ LYON 1   (France)

Author keywords

[No Author keywords available]

Indexed keywords

C-H BOND; CH VIBRATIONS; COMPREHENSIVE STUDIES; CONFIGURATION INTERACTIONS; DIPOLE MOMENT FUNCTIONS; ELECTRONIC DENSITY; EQUILIBRIUM GEOMETRIES; INTERNAL CHARGE TRANSFER; IR SPECTRUM; KEYPOINTS; QUANTUM MONTE CARLO METHODS; QUANTUM MONTE CARLO STUDIES; STRETCHING BANDS; STRETCHING VIBRATIONS; TOPOLOGICAL ANALYSIS;

CHARGE TRANSFER; ION EXCHANGE; IONIZATION; MONTE CARLO METHODS; ORGANIC COMPOUNDS; PARTICLE DETECTORS; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM CHEMISTRY; STRETCHING;

AROMATIC HYDROCARBONS;

POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROPHOTOMETRY; MONTE CARLO METHOD; QUANTUM THEORY;

MOLECULAR STRUCTURE; MONTE CARLO METHOD; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED;

EID: 77955810830     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3465552     Document Type: Article

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