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
By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states ^1po and the singly excited states ^1S^e and ^1D^e of He, the corresponding radiative decay rates have been i...By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states ^1po and the singly excited states ^1S^e and ^1D^e of He, the corresponding radiative decay rates have been investigated theoretically via analytic generalized Laguerre-type atomic orbitals at a nearly numerical multi-conflguration self-consistent field accuracy in a general non-orthogonal configuration interaction scheme. From these rates, we calculate the VUV photon emission and metastable atom spectra, and both are found to be in good qualitative agreement with recent excellent measurements. We obtain, successfully, the enhancement of the VUV photon spectrum, experimentally observed at the energy of （2s4p-4s2p）/（2p,3d） ^1po as compared with other nearby lying states. The mechanism proposed by Odling-Smee et al is verified, implying that taking appropriate account of the overlap existing between orbitals of the low-lying doubly excited and singly excited states （especially important for the compact orbitals） can reveal basic physical dominant mechanism and is crucial in understanding these spectra.展开更多
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Project supported by the National Natural Science Foundation of China （Grant No 10347126）, National High Technology Development Program of China （Grant No 2004AA306H10） and the Program ＂Excellence in the Research Institutes Supervised by the General Secretariat for Research and Technology / Ministry of Development＂, Greece.Acknowledgments Xiong Zhuang would like to express his appreciation for the partial support from the Greek State Scholarship Foundation （I.K.Y.） and the National Hellenic Research Foundation Scholarship for this work.
文摘By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states ^1po and the singly excited states ^1S^e and ^1D^e of He, the corresponding radiative decay rates have been investigated theoretically via analytic generalized Laguerre-type atomic orbitals at a nearly numerical multi-conflguration self-consistent field accuracy in a general non-orthogonal configuration interaction scheme. From these rates, we calculate the VUV photon emission and metastable atom spectra, and both are found to be in good qualitative agreement with recent excellent measurements. We obtain, successfully, the enhancement of the VUV photon spectrum, experimentally observed at the energy of （2s4p-4s2p）/（2p,3d） ^1po as compared with other nearby lying states. The mechanism proposed by Odling-Smee et al is verified, implying that taking appropriate account of the overlap existing between orbitals of the low-lying doubly excited and singly excited states （especially important for the compact orbitals） can reveal basic physical dominant mechanism and is crucial in understanding these spectra.
