Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models

Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models.

The equation-of-motion coupled-cluster method for excited states with the singles-and-doubles model (CCSD) has been implemented for ansatz 2 of the explicitly correlated CCSD(R12) and CCSD(F12) methods as part of the program package Dalton. In this model, an orthonormal complementary auxiliary basis set is used for the resolution-of-identity approximation in order to calculate the three-electro...

NonCommercial-NoDerivatives 4.0 International License. Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models

Experimental Vibrational Zero-Point Energies: Diatomic Molecules

Vibrational zero-point energies ZPEs , as determined from published spectroscopic constants, are derived for 85 diatomic molecules. Standard uncertainties are also provided, including estimated contributions from bias as well as the statistical uncertainties propagated from those reported in the spectroscopy literature. This compilation will be helpful for validating theoretical procedures for ...

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...

Transferring vibrational population between electronic states of diatomic molecules via light-induced-potential shaping

We investigate two-photon, selective excitation of diatomic molecules with intense, ultrafast laser pulses. The method involves transfer of a vibrational population between two electronic states by shaping of light-induced potentials ~LIPs!. Creation and control of the LIPs is accomplished by choosing pairs of transform-limited pulses with proper frequency detunings and time delays. Depending o...