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SO(4)群链的广义耦合系数和耦合张量算子矩阵元的计算 总被引:1,自引:0,他引:1
证明了群链(Ⅰ)和(Ⅲ)的广义耦合系数和耦合张量算子矩阵元的一般计算公式,应用该公式计算了Majorana算子矩阵元,从而验证了一般矩阵元公式推导的正确性. 相似文献
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Shiliang Ding Meishan Wang Dongtai Feng Bofu Li Jiazhong Sun 《International journal of quantum chemistry》2003,94(6):293-301
The general expressions for the recoupling coefficients of group SO(4) are obtained by employing the subgroup chains (2) and (11). When considering a special case, we give results that can be used for tetratomic molecules. Using these recoupling coefficients, the matrix elements of C and M operators that are not diagonal can be given. Within the dynamic algebra framework, an effective algebraic Hamiltonian of linear tetratomic molecules is obtained. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 293–301, 2003 相似文献
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This study presents a set of the generalized parameters from a unique resource for the elements which are from the first-period to the fourth-period (H to Xe). In addition, these series of parameters are used to examine forty-five compounds consisting of the fourth-period elements and the second-period transition metal elements. Herein, the major calculation theory applied is the s-p-d INDO MO method. To verify the reliability of the molecular calculations, similar calculations of the STO-3G and STO-3G* ab inito methods, along with the semiempirical PM3 and AM1 methods are also compared. Results in this study demonstrate that the s-p-d INDO MO computed with the generalized parameter is the best available method. 相似文献
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The addition theorem for radiative multipole operators, i.e., electric-dipole, electric-quadropole or magnetic-dipole, etc.,
is derived through a translational transformation. The addition theorem of the μth component of the angular momentum operator, Lμ (r), is also derived as a simple expression that represents a general translation of the angular momentum operator along
an arbitrary orientation of a displacement vector and when this displacement is along the Z-axis. The addition theorem of the multipole operators is then used to analytically evaluate the matrix elements of the electric
and magnetic multipole operators over the basis functions, the spherical Laguerre Gaussian-type function (LGTF),
. The explicit and simple formulas obtained for the matrix elements of these operators are in terms of vector-coupling coefficients
and LGTFs of the internuclear coordinates. The matrix element of the magnetic multipole operator is shown to be a linear combination
of the matrix element of the electric multipole operator. 相似文献
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WANG Li-min ZHANG Jing-ping WANG Rong-shun ** Faculty of Chemistry Northeast Normal University Changchun P. R. China 《高等学校化学研究》2003,19(4):508-511
IntroductionThe design and the syntheses of organicmolecules with very high- spin ground states havebeen a topic of great interest[1— 5] .One of rationalapproaches to designing high- spin molecules,which has been proposed and studied by severalgroups[6,7] ,consists in conceptually dividing themolecules into two components,i.e.,a spin- con-taining( SC) fragment which provides the unpairedelectron and a ferromagnetic coupling ( FC) unitwhich is connected with radical centers ferromag-netically… 相似文献
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Robert Smit Dr. Zoran Ristanović Prof. Bolesław Kozankiewicz Prof. Michel Orrit 《Chemphyschem》2022,23(2):e202100679
Intersystem crossing to the long-lived metastable triplet state is often a strong limitation on fluorescence brightness of single molecules, particularly for perylene in various matrices. In this paper, we report on a strong excitation-induced reverse intersystem crossing (rISC), a process where single perylene molecules in a dibenzothiophene matrix recover faster from the triplet state, turning into bright emitters at saturated excitation powers. With a detailed study of single-molecule fluorescence autocorrelations, we quantify the effect of rISC. The intrinsic lifetimes found for the two effective triplet states (8.5±0.4 ms and 64±12 ms) become significantly shorter, into the sub-millisecond range, as the excitation power increases and fluorescence brightness is ultimately enhanced at least fourfold. Our results are relevant for the understanding of triplet state manipulation of single-molecule quantum emitters and for markedly improving their brightness. 相似文献