the electronic absorption spectral line shape of a diatomic molecule with harmonic potential curves is calculated using the time correlation function formalism. both the equilibrium shift and the frequency shift of the two linking electronic states ate taken into account. the spectrum is also calculated using the cumulated expansion which is related to the correlation function of the time-depen...

In this review, we address computation of diatomic molecular spectra. An overview of the theory is discussed based on symmetries of the diatomic molecule. The standard quantum theory of angular momentum fully accounts for the rotational states of the diatomic molecule. Details are elaborated in view of standard versus anomalous commutators for generation of a synthetic spectrum. Specific exampl...

III. Homonuclear Diatomics: Second-Row Elements 14 A. The diatomic boron molecule 16 1. Σg state 16 2. Σg state 19 B. The diatomic oxygen and carbon molecules in their lowest states 20 1. O2 20 2. Reflection symmetry 21 3. Electron repulsion 23 4. MCSCF calculations for O2 24 5. The C2 molecule 25 C. Spectroscopic notation for diatomic molecules 28 D. States of other homonuclear diatomic molecu...

The electronic absorption spectral line shape of a diatomic molecule with harmonic potential curves is calculated using the time correlation function formalism. Both the equilibrium shift and the frequency shift of the two linking electronic states ate taken into account. The spectrum is also calculated using the cumulated expansion which is related to the correlation function of the time-d...

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For a polyatomic molecule at zero total angular momentum, this paper shows that an internal motion with nonzero internal angular momentum within a (generalized) Eckart frame will produce a net rotation of the (generalized) Eckart frame in the center-of-mass frame. For a polyatomic molecule at nonzero total angular momentum, an internal motion within a generalized Eckart frame with nonzero orbit...