The computations on the potential energy curves (PECs) oftheground state and low-lying singlet excited states for Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecule have been carried out using coupled-cluster with single and double excitations (CCSD), coupled-cluster with single and double excitations and perturbative contribution of connected triple excitations (CCSD(T)) methods and the equation-of-motion coupled cluster method restricted to single and double excitations (EOM-CCSD). The spectroscopic constants of all the bound states of Zn-RG have been calculated, and comparisons with the available experimental and theoretical works have been made for the ground state and CΠ state of the Zn-RG complexes, reasonable agreement is found. The transition dipole moments (TDMs) functions of CΠ-XΣ and DΣ-XΣ transitions, the vibrational band origins, rotational constants and Franck-Condon factors of CΠ-XΣ transition have also been reported, which would be of value to understand the transition properties of Zn-RG. Our study is expected to be helpful for deep understanding on the electronic structure and spectroscopy of Zn-RG van der Waals molecules.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.saa.2022.122091 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Ab initio study on the singlet states of Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecules.
Spectrochim Acta A Mol Biomol Spectrosc
February 2023
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. Electronic address:
The computations on the potential energy curves (PECs) oftheground state and low-lying singlet excited states for Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecule have been carried out using coupled-cluster with single and double excitations (CCSD), coupled-cluster with single and double excitations and perturbative contribution of connected triple excitations (CCSD(T)) methods and the equation-of-motion coupled cluster method restricted to single and double excitations (EOM-CCSD). The spectroscopic constants of all the bound states of Zn-RG have been calculated, and comparisons with the available experimental and theoretical works have been made for the ground state and CΠ state of the Zn-RG complexes, reasonable agreement is found. The transition dipole moments (TDMs) functions of CΠ-XΣ and DΣ-XΣ transitions, the vibrational band origins, rotational constants and Franck-Condon factors of CΠ-XΣ transition have also been reported, which would be of value to understand the transition properties of Zn-RG.
View Article and Find Full Text PDFTheoretical prediction of A(3)0+ <-- X(1)0+ and B(3)1 <-- X(1)0+ spectra of the Zn-rare gas van der Waal's molecules.
Spectrochim Acta A Mol Biomol Spectrosc
October 2001
Institute of Theoretical Physics and Astrophysics, University of Gdańsk, Poland.
Excitation spectra arising from A(3)0+ <-- X(1)0+ and B(3)1 <-- X(1)0+ electronic transitions in the Zn-rare gas (RG) van der Waal's molecules are calculated using the newly obtained ab initio potential curves for these species. The radial Schrödinger equation for nuclear motion was solved numerically with the calculated potentials to evaluate the corresponding vibrational levels and radial wavefunctions for the ground X(1)0+ and excited A(3)0+ and B(3)1 states of the Zn-RG complexes. The wavefunctions have been subsequently used in the calculation of the appropriate Franck-Condon factors to yield information on relative intensities of the vibrational bands produced by A(3)0+ <-- X(1)0+ and B(3)1 <-- X(1)0+ transitions.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!