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Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects
journal contribution
posted on 2018-05-23, 00:00 authored by Bingbing Suo, Yongqin Lian, Wenli Zou, Yibo LeiThe
electronic states of OsSi are calculated by multi-state N-electron
valence state second order perturbation theory (MS-NEVPT2) with all-electron
basis sets. The relativistic effects are considered comprehensively
that allows us to identify the X3Σ0+– ground state.
The theoretical equilibrium bond length 2.103 Å is close to the
experimental measurement of 2.1207 Å while the vibrational frequency
466 cm–1 is smaller than the experimental value
of 516 cm–1. Two excited states, namely 3Π1(I) and 3Π1(II), are
located at 15568 and 18316 cm–1 above the ground
state, respectively. The 3Π1(I) ←
X3Σ0+– transition has been assigned to the
experimental spectra at 15729 cm–1 and 3Π1(II) ← X3Σ0+– may produce the bands near 18469 cm–1. Although
the latter transition energy is in accord with the experimental spectra,
theoretical calculations give too small oscillator strength. Moreover,
plenty of excited states with considerable oscillator strengths are
located that could serve as reference data in future experiments.
The four low-lying states of OsC are also calculated for comparison.