Electron transitions in the spectra of diaryl-substituted 1,3,4-oxadiazole
Journal Article
·
· J. Appl. Spectrosc. (Engl. Transl.); (United States)
This paper outlines the results of quantum-chemical calculations of the excited electron states of 2,5-diaryl-substituted 1,3,4-oxadiazole, containing phenyl and naphthyl radicals in various combinations. The characteristics of the electron transitions are calculated using the Tamm-Dankov model within whose framework the wave function of the excited state is represented as the superposition of singly excited configurations using the Hartree-Fock ground state wave function.
- OSTI ID:
- 5662290
- Journal Information:
- J. Appl. Spectrosc. (Engl. Transl.); (United States), Journal Name: J. Appl. Spectrosc. (Engl. Transl.); (United States) Vol. 46:4; ISSN JASYA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
AZOLES
CHEMICAL LASERS
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
FUNCTIONS
HAMILTONIANS
HARTREE-FOCK METHOD
HETEROCYCLIC COMPOUNDS
LASER MATERIALS
LASERS
MATERIALS
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MATRIX ELEMENTS
MECHANICS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
OSCILLATOR STRENGTHS
OXADIAZOLES
QUANTUM MECHANICS
QUANTUM OPERATORS
SPECTRA
WAVE FUNCTIONS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
AZOLES
CHEMICAL LASERS
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
FUNCTIONS
HAMILTONIANS
HARTREE-FOCK METHOD
HETEROCYCLIC COMPOUNDS
LASER MATERIALS
LASERS
MATERIALS
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MATRIX ELEMENTS
MECHANICS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
OSCILLATOR STRENGTHS
OXADIAZOLES
QUANTUM MECHANICS
QUANTUM OPERATORS
SPECTRA
WAVE FUNCTIONS