The molecular quantum computing is a simulation laboratory, which enables us to build our molecules and/or molecular clusters under study in the molecular spectroscopy lab.
Once the molecular systems are built, they should be geometry optimized (energy minimized) in terms of their structural parameters, such as, bond lengths, bond angles, dihedral angles, intermolecular interactions and so on. To do this, quantum mechanical calculations should be performed, under either a commercial software (Gaussian 16) or a home-made program (Deamon). On such environment, the user should pick an approximate theoretical quantum mechanical method and a numerical basis set; which might be accurate enough to predict a good set of inertial parameters to be used as the initial set of rotational constants to build the rigid or pseudo rigid rotor Hamiltonians, both in S0 and S1 electronic states.
Besides of the theoretical prediction of the inertial parameters described above, the quantum mechanical calculations m
The molecular quantum computing is a simulation laboratory, which enables us to build our molecules and/or molecular clusters under study in the molecular spectroscopy lab.
Once the molecular systems are built, they should be geometry optimized (energy minimized) in terms of their structural parameters, such as, bond lengths, bond angles, dihedral angles, intermolecular interactions and so on. To do this, quantum mechanical calculations should be performed, under either a commercial software (Gaussian 16) or a home-made program (Deamon). On such environment, the user should pick an approximate theoretical quantum mechanical method and a numerical basis set; which might be accurate enough to predict a good set of inertial parameters to be used as the initial set of rotational constants to build the rigid or pseudo rigid rotor Hamiltonians, both in S0 and S1 electronic states.
Besides of the theoretical prediction of the inertial parameters described above, the quantum mechanical calculations might provide much more molecular information that is of interest on describing the absorption of a photon of UV light by the molecular system. These data include vibrational frequencies, molecular point group, frequency activity in the infrared, energy estimates of the excited electronic states, formal charges distribution, dipole moment orientation, molecular orbital populations, thermochemical information, etc.
Moreover, this technique is also exploited on the photocatalysis experiments, by estimation of the frequency vibrational modes of reactants, and elucidating throughout a reaction coordinate (low frequency mode) to be vibronically excited with our UV laser system in the condensed phase.
ight provide much more molecular information that is of interest on describing the absorption of a photon of UV light by the molecular system. These data include vibrational frequencies, molecular point group, frequency activity in the infrared, energy estimates of the excited electronic states, formal charges distribution, dipole moment orientation, molecular orbital populations, thermochemical information, etc.
Moreover, this technique is also exploited on the photocatalysis experiments, by estimation of the frequency vibrational modes of reactants, and elucidating throughout a reaction coordinate (low frequency mode) to be vibronically excited with our UV laser system in the condensed phase.
