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Shan-Jun Chen
Yangtze University
Computational chemistryDipoleAtomic physicsChemistryAb initio
13Publications
3H-index
27Citations
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Publications 14
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High-level ab initio computations have been performed on the experimentally unknown species SCl(+). The low-lying Lambda-S electronic states correlated to the first and the second dissociation channels as well as their corresponding Omega states have been investigated by the icMRCI+Q methodology employing basis sets up to quintuple-zeta quality. Information about potential energy curves, electron configurations, spectroscopic constants, dipole moments and transition properties are derived and di...
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#1Song Li (Yangtze University)H-Index: 3
#2Nian Lu (Yangtze University)
Last. Shan-Jun Chen (Yangtze University)H-Index: 3
view all 8 authors...
Abstract High-level ab initio computations have been performed on SnH+. The potential energy curves and spectroscopic constants of the low-lying Λ-S electronic states, as well as their associated Ω states, are derived at the icMRCI + Q level employing basis sets of quintuple-ζ quality. The transition dipole moments, Einstein coefficients, radiative lifetimes and Franck-Condon factors of three spin-forbidden transition bands ( 1 3 Π 1 − X 1 Σ 0 + + , 1 3 Π 0 + − X 1 Σ 0 + + and 1 1 Π 1 − X 1 Σ 0 ...
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#1Xinxin Zhang (Yangtze University)
#2Yi Song (Yangtze University)
Last. Weibin Zhang (Yangtze University)H-Index: 10
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The geometry, stability and electronic properties of hydrogenated Janus MoSSe monolayer (MoSSe-Hx) (x=0-16) were investigated by first-principles calculations. Energetically, Sets is the most favorable and stable site for H adsorption. Janus MoSSe-Hx is predicted to be stable because its formation energy is lower than graphane and H2S, and the adsorption energy is lower than H atoms adsorbed on graphene and MoS2. The analysis of the electronic density distribution and bond population also show t...
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#1Ning Wang (Yangtze University)H-Index: 1
#2Ming-Jie WanH-Index: 1
Last. Song Li (Yangtze University)H-Index: 3
view all 7 authors...
Abstract The Λ-S electronic states with respect to the lowest four dissociation limits of BeSb are investigated theoretically on the icMRCI + Q level employing basis set of quintuple-ζ quality. The geometrical parameters, potential energy curves, vibrational energy levels, spectroscopic constants for the twelve Λ ‐ S states are obtained, analyzed and compared with those of the Beryllium-VA group diatomic family species where data are available. The permanent dipole moments, transition dipole mom...
1 CitationsSource
#1Song Li (Yangtze University)H-Index: 3
#2Ming-Jie WanH-Index: 1
Last. Ning Wang (Yangtze University)H-Index: 1
view all 7 authors...
Abstract Theoretical investigations for NaMg have been performed on the icMRCI + Q level employing basis set of quintuple-ζ quality with corrections of core-valence correlation and scalar relativistic effect. The geometrical parameters, potential energy curves, vibrational energy levels, spectroscopic constants for the eight Λ-S states, with respect to the lowest four dissociation limits, are investigated. Through the spin-orbit coupling effect, these states split into fourteen Ω states. The per...
1 CitationsSource
#1Song Li (Yangtze University)H-Index: 3
#2Yanli Zhai (NCWU: North China University of Water Conservancy and Electric Power)H-Index: 1
Last. Rui Zheng (NCWU: North China University of Water Conservancy and Electric Power)H-Index: 5
view all 6 authors...
Abstract Intermolecular interactions, equilibrium parameters, intermolecular vibrational states and spectroscopic constants for the Rg-IBr (Rg = He, Ne, Ar, Kr, Xe) van der Waals complexes are studied theoretically. The equilibrium geometries of global minima for the complex family are characterized by the collinear Rg-I-Br configurations. The local minima of anti-linear Rg-Br-I and nearly T-shaped structures are also located on the potential energy surfaces. The intermolecular vibrational state...
1 CitationsSource
#1Peng Chen (Yangtze University)H-Index: 2
#2Ning Wang (Yangtze University)H-Index: 1
Last. Shan-Jun Chen (Yangtze University)H-Index: 3
view all 4 authors...
Abstract Highly correlated ab initio calculations have been performed for an accurate determination of electronic structures and spectroscopic features for the low-lying electronic states of the MgS+ cation. The potential energy curves for the four Λ-S states correlating to the lowest dissociation asymptote are studied for the first time. Four Λ-S states split into nine Ω states through the spin–orbit coupling effect. Accurate spectroscopic constants are deduced for all bound states. The spin–or...
4 CitationsSource
#1Song Li (Yangtze University)H-Index: 3
#2Rui Zheng (NCWU: North China University of Water Conservancy and Electric Power)H-Index: 5
Last. Peng Chen (Yangtze University)H-Index: 2
view all 5 authors...
Abstract The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points bet...
2 CitationsSource
#1Song LiH-Index: 3
#2Shan-Jun ChenH-Index: 3
Last. Peng ChenH-Index: 2
view all 4 authors...
The SF radical and its singly charged cation and anion, SF+ and SF−, have been investigated on the MRCI/aug-cc-pVXZ (X = Q, 5, 6) levels of theory with Davidson correction. Both the core–valence correlation and the relativistic effect are considered. The extrapolating to the complete basis set (CBS) limit is adopted to remove the basis set truncation error. Geometrical parameters, potential energy curves (PECs), vibrational energy levels, spectroscopic constants, ionization potentials, and elect...
4 CitationsSource
#1Song Li (Yangtze University)H-Index: 3
#2Shan-Jun Chen (Yangtze University)H-Index: 3
Last. Yan Chen (Yangtze University)H-Index: 3
view all 3 authors...
Abstract The MRCI method has been utilized to calculate the equilibrium structure of the ground electronic state for the ClO radical and its singly charged cation and anion, ClO + and ClO − . The augmented correlation-consistent basis sets up through sextuple-zeta quality are used to derive equilibrium structural parameters, potential energy curves and spectroscopic constants of the systems. Two extrapolating schemes enable us to remove the basis set truncation error and to estimate the complete...
3 CitationsSource
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