Towards a first-principles model of Fermi resonance in the alkyl CH stretch region: Application to 1,2-diphenylethane and 2,2,2-paracyclophane

Journal of Chemical Physics

Volumn 138, Issue 6, 2013, Pages

  Buchanan, Evan G ^a   Dean, Jacob C ^a   Zwier, Timothy S ^a   Sibert III, Edwin L ^b  

^a PURDUE UNIVERSITY   (United States)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; DENSITY FUNCTIONAL THEORY METHODS; DISPERSED FLUORESCENCE; FERMI RESONANCES; FIRST-PRINCIPLES MODEL; HOLE BURNING SPECTROSCOPY; ION-DIP INFRARED SPECTROSCOPY; IR SPECTRUM; LOCAL MODES; LOW ENERGY STRUCTURES; LOW-FREQUENCY; LOWER ENERGIES; PHENYL SUBSTITUENTS; REDUCED-DIMENSIONAL; SCALE FACTOR; STRETCH-BEND; SUPERSONIC JET EXPANSION; SYMMETRIC STRUCTURES; THEORETICAL HAMILTONIANS; THEORETICAL MODELS; VIBRONIC SPECTROSCOPY;

BUTANE; CABLE STAYED BRIDGES; DENSITY FUNCTIONAL THEORY; HYDROCARBONS; INFRARED SPECTROSCOPY; ISOMERS; SUPERSONIC AERODYNAMICS;

HAMILTONIANS;

1,2 DIHYDROSTILBENE; 1,2-DIHYDROSTILBENE; PIPERIDINE DERIVATIVE; STILBENE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION;

MODELS, CHEMICAL; MOLECULAR CONFORMATION; PIPERIDINES; STILBENES;

MLCS; MLOWN;

EID: 84874267249     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4790163     Document Type: Article

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