Calculated properties of the ground electronic state : Total energy (in units ), equilibrium internuclear distance (in Å), and the symmetric stretching vibration harmonic frequency (in ).
Calculated properties of the first excited electronic state compared to the properties of the ground electronic state . Relative energy in units .
Calculated properties of the second excited electronic state compared to the properties of the ground electronic state . Relative energy in units .
Scalar relativistic effect on the molecular properties calculated with account for the MVD correction and with DKH Hamiltonian using the aug-cc-pwCVTZ(-DK) basis sets.
Spin-orbit splitting (in units ) of the ion and molecule ground electronic state, calculated with DKH Hamiltonian and Breit–Pauli spin-orbit operator at the SO-MCQDPT2/CAS(6,14)/aug-cc-pwCVTZ-DK level of theory.
Bond stretching and stretch-stretch interaction quadratic force constants (in ) and harmonic vibrational frequencies (in ) for the ground electronic state of the molecule, calculated using the aug-cc-pwCVTZ basis set, and the vibrational fundamentals observed in the matrix IR spectra.
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