Wave equation of a nonlinear triatomic molecule and the adiabatic correction to the Born--Oppenheimer approximation

Journal Article · Fri Jul 15 04:00:00 EDT 1977 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.434860· OSTI ID:7321006

Bardo, R D; Wolfsberg, M

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.

• Research Organization: Department of Chemistry, University of California, Irvine, California 92717
• OSTI ID: 7321006
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 67:2; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ADIABATIC PROCESSES
BORN-OPPENHEIMER APPROXIMATION
CORRECTIONS
DIFFERENTIAL EQUATIONS
ELECTRONIC STRUCTURE
EQUATIONS
FUNCTIONS
MOLECULES
POLYATOMIC MOLECULES
SCHROEDINGER EQUATION
WAVE EQUATIONS
WAVE FUNCTIONS