共查询到20条相似文献,搜索用时 31 毫秒
1.
应用多参考组态相互作用方法计算了GeO分子的第一解离极限(Ge(3Pg)+O(3Pg))对应的18个Λ-S电子态的电子结构. 计算中纳入了Ge原子的3d轨道电子的内壳层-价壳层电子关联效应、标量相对论效应和Davidson修正. 基于计算的电子态的电子结构, 通过求解径向Schrödinger方程获得了束缚电子态的光谱常数Re, Te, ωe, ωeχe, Be, 理论计算给出的这些电子态的光谱常数与之前的实验结果符合得很好. 计算了电子态的电偶极矩随核间距的变化, 分析了电子态的组态成分的变化对电偶极矩的影响. 计算的势能曲线表明, 激发态A1Π, 11Σ-, D1Δ, a3Π, a’3Σ+, d3Δ 和 e3Σ-的绝热激发能密集地分布于26000-37000 cm-1范围内, 这些密集分布的电子态之间的相互作用对振动波函数有明显扰动作用. 借助于激发态之间的自旋-轨道耦合矩阵元, 阐明了邻近的激发态对A1Π和a3Π的扰动作用. 基于计算的A1Π-X1Σ+和A’1Σ+-X1Σ+跃迁的电偶极跃迁矩和Franck-Condon 因子, 给出了A1Π 和A’1Σ+态的最低的六个振动能级的辐射寿命. 相似文献
2.
K. D. Kirchberg 《Journal of Geometry and Physics》1990,7(4):449-468
If M2m is a closed Kähler spin manifold of positive scalar curvature R, then each eigenvalue λ of type r (r {1, …, [(m + 1)/2]}) of the Dirac operator D satisfies the inequality λ2 ≥ rR0/4r − 2, where R0 is the minimum of R on M2m. Hence, if the complex dimension m is odd (even) we have the estimation for the first eigenvalue of D. In the paper is also considered the limiting case of the given inequalities. In the limiting case with m = 2r − 1 the manifold M2m must be Einstein. The manifolds S2, S2 × S2, S2 × T2, P3(
), F(
), P3(
) × T2 and F(
3) × T2, where F(
3) denotes the flag manifold and T2 the 2-dimensional flat torus, are examples for which the first eigenvalue of the Dirac operator realizes the limiting case of the corresponding inequality. In general, if M2m is an example of odd complex dimension m, then M2m × T2 is an example of even complex dimension m + 1. The limiting case is characterized by the fact that here appear eigenspinors of D2 which are Kählerian twistor-spinors. 相似文献
3.
The aim of this work is to provide a phenomenological analysis of the contribution of D~0 meson to K*(892)~0π~+π~-(K*(892)~0-→π~+K~-), K~-π~+ω(ω-→π~+π~-π~0) and K~-π~+?(?(1020)-→ K~+K~-) quasi-three-body decays. The analysis of mentioned multi-body decays is such as to factorize into the three-body decay and several channels observed. Hadronic three-body decays receive both resonant and non-resonant contribution. Based on the factorization method, there are tree and emission annihilation diagrams for these decay modes. In the case of D~0 to vector pseudoscalar states appeared in factored terms, the matrix elements of the vector and axial vector currents between the D~0 and PV mesons can be computed by using D~(*+)pole. Considering the non-resonant and resonant amplitude in our computation,the theoretical values of the branching ratio are(9.78 ± 0.46) × 10~(-3),(2.74 ± 0.17) × 10~(-2), and(3.53 ± 0.23) × 10~(-5), while the experimental results of them are(9.9 ±2.3) × 10~(-3),(2.7 ± 0.5) × 10~(-2), and(4 ± 1.7) × 10~(-5) respectively. Comparing computational analysis values with experimental values show that our results are in approximately agreement with them. 相似文献
4.
A detailed discussion on experiment reported in Ref. [1] is presented. By decomposing the real gold-ultrafine-particle system into three subsystems S1, S2 and S3, we find that the number of clusters especially large clusters for system S3 increases rapidly in CCA process, and the subsystem S1, in which the average particle size,is smaller than that in subsystem S2, is still more stable than S2. This result is consistent with the consequence of "Atomistic Method". 相似文献
5.
An ab initio calculations on the ground and low-lying excited states(X~2Σ+, 2~2Σ+, 3~2Σ+, 1~4Π, 2~4Π, 1~4Σ~+, 2~4Σ~+,and 3~4Σ~+) of KBe molecule have been performed using multireference configuration interaction(MRCI) plus Davidson corrections(MRCI+Q) approach with all electron basis set aug-cc-p CV5Z-DK for Be and def2-AQZVPP-JKFI for K.The 3~2Σ+, 1~4Π, 2~4Π, 1~4Σ~+, 2~4Σ~+, and 3~4Σ~+states are investigated for the first time. Inner shell electron correlations are computed on the potential energy curves(PECs) calculations. The spectroscopic and molecular parameters are also predicted. In addition, The transition properties including transition dipole moment, Franck–Condon factors qv'v', Einstein coefficients Av'v', and the radiative lifetimes τυ for the 2~2Σ~+–X~2Σ~+, 3~2Σ~+–X~2Σ~+, and 2~4Π–1~4Π transitions are predicted at the same time. 相似文献
6.
在aug-cc-pV5Z/CASSCF/MRCI水平上讨论了~6Li~(32)S双原子分子的9个较低能量电子态(X~2∏,a~4△,B~2△,b~4△,A~2∑~+,C~2∏,F~2∑~-,E~2∑~+和D~2∏)的势能函数和光谱常数;其中基态平衡核间距、谐振频率、转动常数等均与实验值相符;b~4∏,C~2∏,D~2∏态的平衡核间距均超过了0.4 nm,并且离解能较小,不稳定.D~2∏态是离子对态,离解极限为Li~+(~1S_g)+S~-(~1S_g).预测了最低激发态A~2∑~+跃迁到基态X~2∏的电子跃迁偶极矩、爱因斯坦自发发射系数、弗兰克-康登因子和辐射寿命. 相似文献
7.
ZHAO Xiao-lin 《理论物理通讯》1987,8(2):127-137
The wavefunctions of the gxound states of negative hydrogen ion and the 10 first lowest 1S states of helium atom are calculated by using a general wavefunction expansion form.The beta spectrum of the negative tritium ion is given by calculating a few most important transitions and including the remainder in terms of the closure approximation. Besides,the transition to 1S(2S2) state is also studied.The result showed that the transition to a double-electron excited state of the helium atom may be very important. It indicates that there probably exists a resonance in the continuous spectrum. 相似文献
8.
Jones R.R. Zhu Y. Eichmann U. Gallagher T.F. 《IEEE transactions on plasma science. IEEE Nuclear and Plasma Sciences Society》1988,16(5):534-540
The multiphoton double ionization of Ba from ~280 to 700 nm was investigated using laser pulses 5 ns long of peak intensity ~1010 W/cm2. The spectrum consists of a number of strong resonances, which can be assigned to Ba+ transitions. Most of the assignments have been verified by pump-probe techniques. Thus, the Ba++ observed is due to sequential ionization. The multiphoton ionization probability is highest for λ~500 nm, which matches a series of strong Ba and Ba+ transitions leading to double ionization 相似文献
9.
Ce3+离子激活的SrB4O7的VUV光谱 总被引:4,自引:3,他引:1
Ce3+只有一个4f电子,具有最简单的4f15d0基态结构,其激发光谱直接反映了5d轨道的能量状态。由于同一基质晶格相同格位上不同稀土离子受基质晶体场影响相近,所以根据Ce3+离子的光谱可以推测和分析其他稀土离子的5d轨道能量,是研究其他稀土离子f-d跃迁的基础。采用高温固相法合成了Ce3+离子激活的SrB4O7发光体,测定了样品在130~350nm波长范围的激发光谱和相应的发射光谱。指认了VUV激发光谱上Ce3+离子的5个4f1→4f05d1跃迁激发带,讨论了SrB4O7的基质吸收带和Ce3+的5d轨道在SrB4O7中的晶体场劈裂、5d轨道能级重心及SrB4O7:Ce3+的发射光谱和Stokes位移。 相似文献
10.
利用相对论多组态Dirac-Hartree-Fock方法研究了Mg原子基态到低激发态~1S_0-~1P_1和~1S_0-~3P_1两条跃迁谱线的同位素位移参数,包括正常质量位移系数,特殊质量位移系数和场位移因子,并计算了~(24)Mg,~(25)Mg和~(26)Mg三个稳定同位素的同位素位移.在计算中采用了一种受限制的双电子激发模式,并将同位素位移计算结果与已有的实验测量和理论计算结果进行了对比.结果表明,用本文的研究方法计算的Mg原子同位素位移与其他理论结果和实验测量值十分符合.本文的计算结果可以为~(20-40)Mg同位素位移测量实验提供必要的参考,所用的计算方法也可以应用到其他类Mg体系(核外电子数等于12的离子)等多电子离子的光谱结构计算和同位素位移的研究中. 相似文献
11.
采用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-cc-pV5Z和aug-cc-pV6Z首次计算了一氟化碳(CF)11个Λ-S 态(X2Π , a4Σ-, A2Σ+, B2Δ, 14Π, 12Σ-, 24Π, 1{4}Δ , 14Σ+, 22Σ-和24Σ-) 所产生的25个Ω 态的势能曲线. 计算中考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限. 基于得到的势能曲线, 获得了束缚和准束缚的Λ-S态和Ω 态的光谱常数, 与已有的实验结果非常符合. 分析了束缚和准束缚的Λ-S态在各自平衡核间距Re处的主要电子组态. 由于14Π 和24Π态的避免交叉, 发现准束缚态24Π. 由Λ-S态势能曲线的交叉现象, 借助于计算的旋轨耦合矩阵元, 分析了a4Σ-和B2Δ 态的预解离机理. 计算了25个Ω 态的离解关系, 给出了它们的离解极限. 最后研究了A2Σ+-X2Π 跃迁特性, 本文计算得到的A2Σ+-X2Π跃迁的Frank-Condon 因子和辐射寿命与已有实验值也符合得非常好. 相似文献
12.
利用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-ccpV6Z计算了AlH~+离子前两个离解极限对应的5个Λ-S态和10个?态的势能曲线.为了提高势能曲线的可靠性和精确性,计算中考虑了自旋轨道耦合效应、芯电子价电子相关和标量相对论修正以及将势能外推至完全基组极限.基于得到的势能曲线,获得了束缚和准束缚的4个Λ-S态和8个?态的光谱常数和振动能级,与已有的实验结果符合.计算了2(1/2)→X~2Σ_(1/2)~+和A~2Π_(3/2)→X~2Σ_(1/2)~+跃迁的跃迁偶极距.利用计算的精确的势能曲线和跃迁偶极矩,获得了2(1/2)~(第一势阱)(υ′=0, 1)→X~2Σ_(1/2)~+(υ′′)和A~2Π_(3/2)(υ′=0, 1)→X~2Σ_(1/2)~+(υ′′)跃迁的高度对角化分布的Franck-Condon因子(f_(00)和f_(11))和大的振动分支比;预测了2(1/2)~(第一势阱)(υ′=0, 1)和A~2Π_(3/2)(υ′=0, 1)态短的自发辐射寿命和窄的辐射宽度,这适合于AlH~+离子的快速激光致冷.所需的3束激光冷却波长都在紫外区域.这些结果表明了激光冷却AlH~+离子的可行性.此外,评估了自旋轨道耦合效应对光谱常数、振动能级和激光冷却AlH~+离子的影响. 相似文献
13.
采用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-ccpV5Z和aug-cc-pV6Z计算了CF~+离子第一离解极限C~+(~2p_u)+F(~2P_u)对应的12个∧-S态(X~l∑~+,a~3∏,1~3∑~+,1~3Δ,1~1∑~-,1~1∑~-,1~3∑~-,2~1∑~+,1~1∏,2~3∏,2~1∏和2~3∑~+)所产生的23个Ω态的势能曲线.计算中考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限.基于得到的势能曲线,获得了束缚和准束缚的9个∧-S态和16个Ω态的光谱常数,并且X~1∑~+,a~3∏~(势阱一)∧-S态的光谱常数与已有的实验结果非常符合.此外,计算了CF自由基X~2∏态到CF~+离子束缚和准束缚的9个∧-S态的垂直电离势和绝热电离势,并且CF~+(X~1∑~+)←CF(X~2∏)和CF~+(a~3∏(势阱一))←CF(X~2∏)的垂直电离势和绝热电离势与相应的实验结果也非常符合.由a~3∏,1~1∏态和其他激发∧-S态势能曲线的交叉现象,借助于计算的旋轨耦合矩阵元,分析了a~3∏~(势阱一),1~1∏~(势阱一)和2~1∑~+态的预解离机理.计算的23个Ω态离解极限处的相对能量与实验结果十分吻合.最后计算了(2)0+~(势阱一)(v'=0-5),(1)1~(势阱一)(v'=0-5)和(2)1~(势阱一)(v'=0)到X0~+态跃迁的Franck-Condon因子和辐射寿命. 相似文献
14.
The possibility of
QQqq
heavy-light four-quark bound
states has been analyzed by means of the chiral SU(3) quark model,
where Q is the heavy quark (c or b) and q is the light quark (u, d, or s). We obtain a bound state for the
bbnn configuration with quantum number
JP=1+,I=0 and for the ccnn
(JP=1+,I=0)
configuration, which is not bound but slightly above the D*D*
threshold (n is u or d quark). Meanwhile, we also conclude that
a weakly bound state in
bbnn system can also be found without considering the chiral quark interactions between the two light quarks, yet its binding energy is weaker than that with the
chiral quark interactions. 相似文献
15.
《中国物理 B》2021,30(5):53101-053101
High-level ab initio calculations of the Λ–S states for aluminum monoiodide(Al Cl) molecule are performed by utilizing the explicitly correlated multireference configuration interaction(MRCI-F12) method. The Davidson correction and scalar relativistic correction are investigated in the calculations. Based on the calculation by the MRCI-F12 method, the spin–orbit coupling(SOC) effect is investigated with the state-interacting technique. The adiabatic potential energy curves(PECs) of the 13 Λ–S states and 24 Ω states are calculated. The spectroscopic constants of bound states are determined,which are in accordance with the results of the available experimental and theoretical studies. Finally, the transition properties of 0~+(2)–X0~+, 1(1)–X0~+, and 1(2)–X0~+ transitions are predicted, including the transition dipole moments(TDMs),Franck–Condon factors(FCFs), and the spontaneous radiative lifetimes. 相似文献
16.
We have measured the absolute wavelengths of the fine structure components of the 1s2s2p2 5P-1s2p3 5S transition in beryllium-like oxygen using the method of fast ion spectroscopy. These results represent the first measurement of fine structure in any core-excited 4-electron ion. We have also measured the lifetime of the metastable 1s2p3 5S state. The structure and lifetime results are compared with recent relativistic MCHF calculations. 相似文献
17.
By using genetic algorithm combined with B3LYP and QCISD methods, this paper investigates the stabilities and electronic structures of Al6OMm (M?=?Na, K; m?=?2,4,6) and a few other AlnXNam (X?=?C, N, O) clusters. The results show that the nonmetal doped metal clusters with 26 valence electrons have enhanced stabilities and large energy gaps. This paper extends the Jellium model for the application to the nonmetal doped metal clusters and explains the electronic origin of this strong magic structure. The nonmetal X atom is situated in the centre of the magic clusters. The 2s/2p orbitals of the central atom interact strongly with the superatomic 1S/1P orbitals and form bonding and antibonding orbitals. The bonding orbitals make the C/N/O atoms form s2p6 shell closure, and the antibonding orbitals make the metal moieties form closed 2S22P6 shells. The 26 valence electrons form closed s2p6S2P6D10 shells, and this electronic configuration can be taken as the combination of the octet rule and 18-electron rule. The octahedral Al6O2? core is a superatomic anion with great stability, and it can be used as building blocks to assemble Zintl phase materials by interaction with alkali metals. 相似文献
18.
P. G. Varmette D. T. Shidot W. C. Ma A. V. Ramayya R. V. F. Janssens C. N. Davids J. H. Hamilton I. Ahmad H. Amro B. R. S. Babu B. Back K. S. Bindra D. J. Blumenthal L. T. Brown M. P. Carpenter W. L. Croft B. Crowell S. M. Fischer U. Garg R. G. Henry T. Ishii T. L. Khoo J. Kormicki T. Lauritsen C. J. Lister D. Nisius H. Penttila R. B. Piercey J. A. Winger S. J. Zhu andP. B. Semmes 《Physics letters. [Part B]》1997,410(2-4):103-109
In-beam γ-ray transitions in 181Hg, the lightest odd-A Hg isotope known thus far, have been identified from fragment mass-γ and γ-γ coincidence measurements. Five prolate deformed rotational bands were placed in the level scheme. A decoupled band built on the strongly prolate deformed 1/2−[521] ground state was observed up to 29/2−. A 5/2−[512] configuration is suggested for a pair of strongly coupled bands displaying no signature splitting. The other two bands are also signature partner bands. They are populated with the largest intensity and exhibit splitting. They have been associated with the mixed neutron i13/2 orbitals and are proposed to decay to an i13/2 isomeric state associated with an oblate state. 相似文献
19.
20.
采用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法,结合相关一致基组aug-ccpV5Z和aug-cc-pV6Z,计算了BF+离子前两个离解极限B~+(~1S_g)+(~2P_u)和B+(~3P_u)+F(~2P_u)对应的14个Λ-S态(X~2Σ~+,1~2Π,2~2Π,2~2Σ~+,1~4Σ~+,1~4△,1~4Σ~-,1~2△,1~2Σ~-,3~2Σ~+,1~4Π,2~4Π,2~4Σ~+和3~2Π)和30个Ω态的势能曲线.在势能曲线的计算中,考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限.基于得到的势能曲线,获得了束缚和准束缚的12个A-S态和28个Ω态的光谱常数,并且X~2Σ~+态的光谱常数与已有的实验结果符合.此外,计算了BF分子X~1Σ~+态到BF+离子X~2Σ~+,1~2Π和2~2Σ~+态的垂直电离势和绝热电离势,并且BF~+(X~2Σ~+)←BF(X~1Σ~+)的垂直电离势和绝热电离势与相应的实验结果非常符合.由X~2Σ~+,2~2Π,1~4Σ~+,3~2Σ~+和3~2Π态和其他的激发A-S态势能曲线的交叉现象,借助于计算的旋轨耦合矩阵元,首次分析了X~2Σ~+和3~2Π态的预解离机理以及2~2Π(v′≥9),1~4Σ~+(v′≥4)和3~2Σ~+(v′≥4)的振动能级受到其他电子态的微扰.计算了30个Ω态离解极限处的相对能量,并且与实验结果十分符合.最后计算了2~2Π(v′=0—9)—X~2Σ~+,2~2Σ~+(v′=0—2)—X~2Σ~+,(3)1/2—(1)1/2~(势阱一)和(2)3/2(v′=0—9)—(1)1/2~(势阱一)跃迁的Franck-Condon因子、爱因斯坦自发辐射系数和辐射寿命. 相似文献