研究目的
Investigating the transition dipole moments and radiative transition probabilities of dipole-allowed transitions between low-lying electronic states of N2, many of which are previously unknown, to provide guidance for observing these transitions in spectroscopy experiments.
研究成果
The calculated spectroscopic parameters and radiative transition probabilities are in excellent agreement with experimental data for known transitions, validating the methodology. The predicted transitions for previously undetermined states, such as 13Σg- - B'3Σu- and others, show large Einstein coefficients, suggesting they are observable in spectroscopy experiments. This work provides reliable data for astrophysical models and guides future experimental observations.
研究不足
The study relies on theoretical calculations, which may have inherent approximations. Experimental validation is limited to certain transitions, and the accuracy for higher-lying states is assumed based on agreement with lower states. The basis-set extrapolation and corrections, while improving accuracy, may not capture all electronic effects.
1：Experimental Design and Method Selection:
The study uses ab initio electronic calculations with the MOLPRO 2015 programme suite. Potential energy curves (PECs) are calculated using the complete active space self-consistent field (CASSCF) method followed by valence internally contracted multireference configuration interaction (icMRCI) with Davidson correction, core-valence (CV) correction, scalar relativistic correction, and basis-set extrapolation to the complete basis set (CBS) limit. Transition dipole moments (TDMs) are calculated at the icMRCI/AV6Z level.
2：Sample Selection and Data Sources:
The sample is the N2 molecule. Data sources include theoretical calculations and comparisons with experimental data from references.
3：List of Experimental Equipment and Materials:
Computational software MOLPRO 2015 is used. Basis sets include aug-cc-pV5Z (AV5Z), aug-cc-pV6Z (AV6Z), aug-cc-pCV5Z, and aug-cc-pV5Z-DK.
4：Experimental Procedures and Operational Workflow:
PECs are calculated with corrections and extrapolation. TDMs are computed. Vibrational level energies and rotational constants are derived by solving the nuclear radial Schr?dinger equation. Einstein coefficients and radiative lifetimes are determined using the LEVEL programme.
5：Data Analysis Methods:
Spectroscopic parameters are fitted from vibrational level energies and rotational constants. Einstein coefficients are used to calculate radiative lifetimes, with comparisons to experimental data for validation.
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