研究目的
Investigating the effect of relativistic interactions on the spectral characteristics of the ground state of carbon monoxide.
研究成果
The study demonstrates that relativistic interactions have a measurable effect on the potential energy and dipole moment of the CO molecule, with corrections agreeing within a few percents across different calculation methods. The findings contribute to the understanding of molecular spectra sensitivity to variations in fundamental constants.
研究不足
The study is limited to the ground electronic state of the CO molecule and does not account for all possible relativistic effects. The range of internuclear distances is also limited.
1:Experimental Design and Method Selection:
The study employs high-precision nonempirical methods of modern quantum chemistry, including the Cowan–Griffin operator, Douglas–Kroll–Hess scalar Hamiltonian, and Dirac–Coulomb–Gaunt Hamiltonian.
2:Sample Selection and Data Sources:
The ground electronic state of the CO molecule is studied.
3:List of Experimental Equipment and Materials:
The DIRAC15 software package and MOLPRO software package are used for calculations.
4:Experimental Procedures and Operational Workflow:
Calculations of the electronic energy and dipole moment are performed near the equilibrium internuclear distance.
5:Data Analysis Methods:
The correlation energy is extrapolated to the complete basis set using empirical formulas.
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