Rotational Excitation of Diatomic Molecule: Time Dependent Study

Rotational Spectroscopy of Diatomic Molecules

Electronic Spectral Line Shape of a Diatomic Molecule

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...

Rotational structures of long-range diatomic molecules

We present a systematic understanding of the rotational structure of a long-range (vibrationally highly-excited) diatomic molecule. For example, we show that depending on a quantum defect, the leastbound vibrational state of a diatomic molecule with −Cn/r (n > 2) asymptotic interaction can have only 1, 2, and up to a maximum of n − 2 rotational levels. A classification scheme of diatomic molecu...

Rotational predissociation of (rare gas atom)–(slow rotating diatomic molecule) complexes

Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule.

Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excitation spectrum of O(2) are calculated using time-dependent density functional theory (TDDFT) with Tamm-Dancoff approximation (TDA). The calculated negative highest occupied molecular orbital energy (-epsilon(HOMO)) is compared with the energy difference ionization potential for five exchange corr...