The wave equation of a nonlinear triatomic molecule and the adiabatic correction to the Born–Oppenheimer approximation

The wave equation of a nonlinear triatomic molecule and the adiabatic correction to the Born–Oppenheimer approximation

The wave equation for a nonlinear polyatomic molecule is formulated in molecule-fixed coordinates by a method originally due to Hirschfelder and Wigner. Application is made to a triatomic molecule, and the wave equation is explicitly presented in a useful molecule-fixed coordinate system. The formul...

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Veröffentlicht in:J. Chem. Phys.; (United States) 1977-07, Vol.67 (2), p.593-603
Hauptverfasser: Bardo, Richard D., Wolfsberg, Max
Format: Artikel
Sprache:eng
Schlagworte:
640305 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)
ADIABATIC PROCESSES
ATOMIC AND MOLECULAR PHYSICS
BORN-OPPENHEIMER APPROXIMATION
CORRECTIONS
DIFFERENTIAL EQUATIONS
ELECTRONIC STRUCTURE
EQUATIONS
FUNCTIONS
MOLECULES
POLYATOMIC MOLECULES
SCHROEDINGER EQUATION
WAVE EQUATIONS
WAVE FUNCTIONS
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Beschreibung
Zusammenfassung:The wave equation for a nonlinear polyatomic molecule is formulated in molecule-fixed coordinates by a method originally due to Hirschfelder and Wigner. Application is made to a triatomic molecule, and the wave equation is explicitly presented in a useful molecule-fixed coordinate system. The formula for the adiabatic correction to the Born–Oppenheimer approximation for a triatomic molecule is obtained. The extension of the present formulation to larger polyatomic molecules is pointed out. Some terms in the triatomic molecule wave equation are discussed in detail.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.434860