The Nosé bond constraint for diatomic molecules

Abstract

We formulate and solve a Nosé-like constraint form that keeps the average bond length of a diatomic molecule fixed. Changing the Nosé parameter from zero to its critical value changes the distribution of bond lengths from the usual classical harmonic-oscillator form to a form that has its maximum at the average bond length and resembles the zero-point-energy wavefunction for the quantum oscillator. We propose this model as a more accurate classical representation of a diatomic molecules in its ground state.