研究目的
To investigate the dipole moment and electronic structure of the molecule SiC through extensive ab initio calculations due to the absence of theoretical data, focusing on the low-lying singlet, triplet, and quintet electronic states.
研究成果
The study successfully calculated the permanent dipole moment and potential energy curves for 47 singlet, triplet, and quintet electronic states of the SiC molecule, providing spectroscopic constants for 13 states for the first time. The results show good agreement with available experimental and theoretical data, suggesting the validity and accuracy of the calculations. Future experimental work is encouraged to confirm the theoretical findings.
研究不足
The study is limited by the theoretical nature of the calculations, which, while capable of producing high accuracy data, may still require experimental validation for the newly investigated electronic states. The absence of experimental data for comparison for some states also limits the ability to fully validate the theoretical findings.
1:Experimental Design and Method Selection:
The study employed the Complete Active Space Self Consistent Field (CASSCF) procedure followed by a multireference configuration interaction (MRCI+Q with Davidson correction) treatment for electron correlation. The entire CASSCF configuration space was used as the reference in the MRCI calculations.
2:Sample Selection and Data Sources:
The silicon carbide molecule SiC was treated as a system of 14 electrons for silicon and 6 electrons for carbon, using specific basis sets for s, p, and d functions.
3:List of Experimental Equipment and Materials:
The computational chemistry program MOLPRO was used, taking advantage of the graphical user interface GABEDIT.
4:Experimental Procedures and Operational Workflow:
The potential energy and dipole moment curves for the 47 low-lying electronic states were calculated for internuclear distances in the range
5:1?≤ Re ≤1?. Data Analysis Methods:
The calculated energy values were fitted into a polynomial in R around the internuclear distance at equilibrium Re to determine harmonic vibrational frequencies ωe, relative energy separations Te, and rotational constants Be.
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