The multi-reference configuration interaction method plus Davidson correction(MRCI+Q)are adopted to study the low-lying states of SH with consideration of scalar relativistic effect,core-valence(CV)electron correlatio...The multi-reference configuration interaction method plus Davidson correction(MRCI+Q)are adopted to study the low-lying states of SH with consideration of scalar relativistic effect,core-valence(CV)electron correlation,and spin–orbit coupling(SOC)effect.The SOC effect on the low-lying states is considered by utilizing the full Breit–Pauli operator.The potential energy curves(PECs)of 10Λ–S states and 18?states are calculated.The dipole moments of 10Λ–S states are calculated,and the variation along the internuclear distance is explained by the electronic configurations.With the help of calculated SO matrix elements,the possible predissociation channels of A^(2)Σ+,c4Σ-and F^(2)Σ-are discussed.The Franck–Condon factors of A^(2)Σ^(+)–X^(2)Π,F^(2)Σ^(-)–X^(2)Πand E^(2)Σ^(+)–X^(2)Πtransitions are determined,and the radiative lifetimes of A^(2)Σ+and F^(2)Σ-states are evaluated,which are in good agreement with previous experimental results.展开更多
We carry out a detailed study of the low-lying states of AlH and AlH^(+),using a multireference configuration interaction method.Based on the computed potential energy curves,the spectroscopic constants of bound A-S s...We carry out a detailed study of the low-lying states of AlH and AlH^(+),using a multireference configuration interaction method.Based on the computed potential energy curves,the spectroscopic constants of bound A-S states are fitted;these agree with the results for the measurements.The values of the permanent dipole moment of the A-S states are calculated,and the charge transfer mechanism is discussed.Based on the calculated transition dipole moments and vibrational levels,the radiative lifetimes of bound states are determined.Finally,tunneling lifetimes,and v’=0-2 vibrational levels of 4^(2)∑^(+) and 3^(2)Π states with a potential barrier are investigated.展开更多
基金the National Natural Science Foundation of China(Grant No.11874177)the Postdoctoral Scientific Research Developmental Fund of Heilongjiang Province,China(Grant No.LBH-Q20189)+1 种基金the Natural Science Research Project of the Education Department of Anhui Province,China(Grant Nos.KJ2020A0544 and KJ2018A0335)the Excellent Youth Talent Project of the Education Department of Anhui Province,China(Grant No.gxyq ZD2019046)。
文摘The multi-reference configuration interaction method plus Davidson correction(MRCI+Q)are adopted to study the low-lying states of SH with consideration of scalar relativistic effect,core-valence(CV)electron correlation,and spin–orbit coupling(SOC)effect.The SOC effect on the low-lying states is considered by utilizing the full Breit–Pauli operator.The potential energy curves(PECs)of 10Λ–S states and 18?states are calculated.The dipole moments of 10Λ–S states are calculated,and the variation along the internuclear distance is explained by the electronic configurations.With the help of calculated SO matrix elements,the possible predissociation channels of A^(2)Σ+,c4Σ-and F^(2)Σ-are discussed.The Franck–Condon factors of A^(2)Σ^(+)–X^(2)Π,F^(2)Σ^(-)–X^(2)Πand E^(2)Σ^(+)–X^(2)Πtransitions are determined,and the radiative lifetimes of A^(2)Σ+and F^(2)Σ-states are evaluated,which are in good agreement with previous experimental results.
基金the National Natural Science Foundation of China(Grant No.11604052)the Fundamental Research Funds in Heilongjiang Province Universities,China(Grant No.135109223)+3 种基金the Natural Science Research Project of the Education Department of Anhui Province,China(Grant No.KJ2020A0544)the Anhui Provincial Natural Science Foundation,China(Grant No.1908085ME150)the Excellent Youth Talent Project of the Education Department of Anhui Province,China(Grant No.gxyq ZD2019046)the key Program of Excellent Youth Talent Project of Fuyang Normal University,China(Grant No.rcxm201801)。
文摘We carry out a detailed study of the low-lying states of AlH and AlH^(+),using a multireference configuration interaction method.Based on the computed potential energy curves,the spectroscopic constants of bound A-S states are fitted;these agree with the results for the measurements.The values of the permanent dipole moment of the A-S states are calculated,and the charge transfer mechanism is discussed.Based on the calculated transition dipole moments and vibrational levels,the radiative lifetimes of bound states are determined.Finally,tunneling lifetimes,and v’=0-2 vibrational levels of 4^(2)∑^(+) and 3^(2)Π states with a potential barrier are investigated.
