Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System
We present a new three-dimensional global potential energy surface (PES) for the ground state of Na2F system. A total of about 1460 points were generated for the PES. All of the points have been carried out by using the coupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)]....
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| Format: | Article |
| Language: | English |
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Wiley
2022-01-01
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| Series: | Advances in Mathematical Physics |
| Online Access: | http://dx.doi.org/10.1155/2022/4330503 |
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| author | Yue Wang Yu Liu BiLv Fang Gan Gao Chengwen Zhang Dezhi Dong |
| author_facet | Yue Wang Yu Liu BiLv Fang Gan Gao Chengwen Zhang Dezhi Dong |
| author_sort | Yue Wang |
| collection | DOAJ |
| description | We present a new three-dimensional global potential energy surface (PES) for the ground state of Na2F system. A total of about 1460 points were generated for the PES. All of the points have been carried out by using the coupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)]. Two Jacobi coordinates, R and θ, and the frozen molecular equilibrium geometries were used. We mixed the basis sets of aug-cc-pCVQZ for the sodium atom and the basis sets of aug-cc-pCVDZ for the fluorine atom with an additional (3s3p2d) set of midbond functions; the energies obtained were extrapolated to the complete basis set limit. The whole calculation adopted supramolecular approximation approach. We divided the potential energy surface into three regions, the peak region, the well region, and the long range region, and calculate the single point energy, respectively. Our ab initio calculations will be useful for future studies of the collision-induced absorption for the Na2-F dimer, and it can be used for modeling the dynamical behavior in Na2F system too. |
| format | Article |
| id | doaj-art-0d4ea769da6d4d37a898aabe17fe6b3b |
| institution | Kabale University |
| issn | 1687-9139 |
| language | English |
| publishDate | 2022-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Mathematical Physics |
| spelling | doaj-art-0d4ea769da6d4d37a898aabe17fe6b3b2025-02-03T06:04:45ZengWileyAdvances in Mathematical Physics1687-91392022-01-01202210.1155/2022/4330503Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F SystemYue Wang0Yu Liu1BiLv Fang2Gan Gao3Chengwen Zhang4Dezhi Dong5Department of Electrical EngineeringDepartment of Electrical EngineeringDepartment of Electrical EngineeringDepartment of Electrical EngineeringDepartment of Electrical EngineeringDepartment of Electrical EngineeringWe present a new three-dimensional global potential energy surface (PES) for the ground state of Na2F system. A total of about 1460 points were generated for the PES. All of the points have been carried out by using the coupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)]. Two Jacobi coordinates, R and θ, and the frozen molecular equilibrium geometries were used. We mixed the basis sets of aug-cc-pCVQZ for the sodium atom and the basis sets of aug-cc-pCVDZ for the fluorine atom with an additional (3s3p2d) set of midbond functions; the energies obtained were extrapolated to the complete basis set limit. The whole calculation adopted supramolecular approximation approach. We divided the potential energy surface into three regions, the peak region, the well region, and the long range region, and calculate the single point energy, respectively. Our ab initio calculations will be useful for future studies of the collision-induced absorption for the Na2-F dimer, and it can be used for modeling the dynamical behavior in Na2F system too.http://dx.doi.org/10.1155/2022/4330503 |
| spellingShingle | Yue Wang Yu Liu BiLv Fang Gan Gao Chengwen Zhang Dezhi Dong Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System Advances in Mathematical Physics |
| title | Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System |
| title_full | Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System |
| title_fullStr | Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System |
| title_full_unstemmed | Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System |
| title_short | Numerical Calculation of Three-Dimensional Ground State Potential Energy Function of Na2F System |
| title_sort | numerical calculation of three dimensional ground state potential energy function of na2f system |
| url | http://dx.doi.org/10.1155/2022/4330503 |
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