A FUNCTIONAL FORM FOR REPRESENTING VIBRATIONAL ENERGY LEVELS OF DIATOMIC MOLECULES

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1978

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Ohio State University

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Abstract

We propose representing the vibration eigenenergies Ev in a form Ev=(vDv)m[N,M] where v is the quantum number, vD and m are state-dependent parameters, and [N,M] is a rational fraction with polynomials of degree N and M in the numerator and denominator, respectively. This permits interpolation between near-equilibrium where power series expansions in v have validity and near-dissociation where (vDv)m forms have theoretical basis. Early results seem promising. For the ground state of H2+,Ev=(vDv)4[2,2] yields all nineteen first vibrational energy differentces with an RMS error of less than 0.2cm−1.

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This research was sponsored by the Air Force Office of Scientific Research under Grand No. AFOSR-77-3132.


Author Institution: Department of Physics and Astronomy, The University of New Mexico

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