The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many years.Due to complex interactions among its low-lying electronic states,precise information regarding the molec...The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many years.Due to complex interactions among its low-lying electronic states,precise information regarding the molecular structure of SiS is limited.To obtain accurate information about the structure of its excited states,the high-precision multireference configuration interaction(MRCI)method has been utilized.This method is used to calculate the potential energy curves(PECs)of the 18Λ–S states corresponding to the lowest dissociation limit of SiS.The core–valence correlation effect,Davidson’s correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation.Based on the calculated PECs,the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results.The transition dipole moments(TDMs)and dipole moments(DMs)are determined by the MRCI method.In addition,the abrupt variations of the DMs for the 1^(5)Σ^(+)and 2^(5)Σ^(+)states at the avoided crossing point are attributed to the variation of the electronic configuration.The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures.With increasing temperature,the expanding population of excited states blurs the band boundaries.展开更多
An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we s...An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the 1s2s ^1S isoelectronic sequence from helium to neon, and compare with other methods. By taking into account the Eekart upper-bound theorem, we obtained more accurate and more intuitively understandable results than Hartree-Fock and multi-configuration Hartree-Fock reported results.展开更多
This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-1...This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-14dj＇）J=1,2 for highly charged Ni-like ions with atomic number Z in the range 47 〈 Z 〈 92. In the calculations, the multi-configuration Dirac-Fock method and corresponding program packages GRASP92 and REOS99 were used, and the relativistic effects, correlation effects and relaxation effects were considered systematically. It is found that the TEOP transitions are very sensitive to the correlation of electrons, and the probabilities will be enhanced sharply in some special Z regions along the isoelectronic sequence. The present TEOP transition wavelengths are compared with the available data from some previous publications, good agreement is obtained.展开更多
Multiple resonant excitations of surface plasmons in a graphene stratified slab are realized by Otto configuration at terahertz frequencies. The proposed graphene stratified slab consists of alternating dielectric lay...Multiple resonant excitations of surface plasmons in a graphene stratified slab are realized by Otto configuration at terahertz frequencies. The proposed graphene stratified slab consists of alternating dielectric layers and graphene sheets, and is sandwiched between a prism and another semi-infinite medium. Optical response and field distribution are determined by the transfer matrix method with the surface current density boundary condition.Multiple resonant excitations appear on the angular reflection spectrum, and are analyzed theoretically via the phase-matching condition. Furthermore, the effects of the system parameters are investigated. Among them, the Fermi levels can tune the corresponding resonances independently. The proposed concept can be engineered for promising applications, including angular selective or multiplex filters, multiple channel sensors, and directional delivery of energy.展开更多
基金Project supported by the Natural Science Foundation of Heilongjiang Province,China(Grant No.LH2022A026)the National Key Research and Development Program of China(Grant No.2022YFA1602500)+2 种基金the National Natural Science Foundation of China(Grant No.11934004)Fundamental Research Funds in Heilongjiang Province Universities,China(Grant No.145109309)Foundation of National Key Laboratory of Computational Physics(Grant No.6142A05QN22006)。
文摘The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many years.Due to complex interactions among its low-lying electronic states,precise information regarding the molecular structure of SiS is limited.To obtain accurate information about the structure of its excited states,the high-precision multireference configuration interaction(MRCI)method has been utilized.This method is used to calculate the potential energy curves(PECs)of the 18Λ–S states corresponding to the lowest dissociation limit of SiS.The core–valence correlation effect,Davidson’s correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation.Based on the calculated PECs,the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results.The transition dipole moments(TDMs)and dipole moments(DMs)are determined by the MRCI method.In addition,the abrupt variations of the DMs for the 1^(5)Σ^(+)and 2^(5)Σ^(+)states at the avoided crossing point are attributed to the variation of the electronic configuration.The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures.With increasing temperature,the expanding population of excited states blurs the band boundaries.
基金Project supported by the National Natural Science Foundation of China （Grant No 10347126）. Acknowledgements Xiong Zhuang acknowledges the Greek State Scholarship Foundation （I.K.Y.） and the National Hellenic Research Foundation Scholarship that partially supported this work.
文摘An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the 1s2s ^1S isoelectronic sequence from helium to neon, and compare with other methods. By taking into account the Eekart upper-bound theorem, we obtained more accurate and more intuitively understandable results than Hartree-Fock and multi-configuration Hartree-Fock reported results.
基金supported by the National Natural Science Foundation of China (Grant Nos 10434100 and 10774122)the Foundation of China/Ireland Science and Technology Collaboration Research (Grant No CI-2004-07)+2 种基金the Foundation of the Center of Theoretical Nuclear Physics,National Laboratory of Heavy Ion Accelerator of Lanzhouthe Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20070736001)the Foundation of Northwest Normal University of China(Grant Nos NWNU-KJCXGC-03-21 and NWNU-QN-2003-28)
文摘This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon （TEOP） transition from the （3s1/2^-14dj）J=1,2 to （3P3/2^-14s1/2）J=1 and the （3P1/2^-14s1/2）J=1 to （3dj^-14dj＇）J=1,2 for highly charged Ni-like ions with atomic number Z in the range 47 〈 Z 〈 92. In the calculations, the multi-configuration Dirac-Fock method and corresponding program packages GRASP92 and REOS99 were used, and the relativistic effects, correlation effects and relaxation effects were considered systematically. It is found that the TEOP transitions are very sensitive to the correlation of electrons, and the probabilities will be enhanced sharply in some special Z regions along the isoelectronic sequence. The present TEOP transition wavelengths are compared with the available data from some previous publications, good agreement is obtained.
基金National Natural Science Foundation of China(NSFC)(11604276,61601393,11501481)Key Scientific Project of Fujian Province in China(2015H0039)
文摘Multiple resonant excitations of surface plasmons in a graphene stratified slab are realized by Otto configuration at terahertz frequencies. The proposed graphene stratified slab consists of alternating dielectric layers and graphene sheets, and is sandwiched between a prism and another semi-infinite medium. Optical response and field distribution are determined by the transfer matrix method with the surface current density boundary condition.Multiple resonant excitations appear on the angular reflection spectrum, and are analyzed theoretically via the phase-matching condition. Furthermore, the effects of the system parameters are investigated. Among them, the Fermi levels can tune the corresponding resonances independently. The proposed concept can be engineered for promising applications, including angular selective or multiplex filters, multiple channel sensors, and directional delivery of energy.
基金supported by the Scientific Foundation of Education Department in Yunnan Province, China (07Z11621)Innovation Foundationfor New Researchers in Dali University, China (KY421040)~~
