排序方式: 共有68条查询结果,搜索用时 15 毫秒
1.
Theoretical study of potential energy curves,spectroscopic constants,and radiative lifetimes of low-lying states in SeO molecule 下载免费PDF全文
The low-lying potential energy curves of SeO molecule are computed by means of ab initio multireference configuration interaction technique, taking into account relativistic (scalar plus spin-orbit coupling) effects. The spectroscopic constants of Ω states for X3Σ-, a1Δ, b1Σ+, A3Π, A'3Δ, and A"3Σ+ states are obtained, and they are in good accordance with available experimental values. The Franck-Condon factors and transition dipole moments to the ground state are computed, and the natural radiative lifetimes of low-lying Ω states are theoretically obtained. Comparisons of the natural lifetimes of Ω states with previous experimental results and those of isovalent TeO molecule are made. 相似文献
2.
3.
4.
利用密度泛函理论,通过几何优化和态密度计算了AunAgm-(n+m=2~4)团簇的光电子光谱,结果显示只有Au2Ag2-团簇的第一个峰发生了0.5eV的红移,而其它团簇的峰位置符合的很好,因此理论计算给出的团簇结构是合理的. 相似文献
5.
Multireference calculations on low-lying states and the X~3 Π_u -~3 Π_g absorption spectra of indium dimers 下载免费PDF全文
Multireference configuration interaction calculations are carried out on 11 Λ-S low-lying electronic states of indium dimers. The states are investigated with spin-orbit pseudopotentials via the state-interacting method, and characterized by fitted spectroscopic constants based on computed potential energy curves. The vibrational structures of the double-potential well 0+g (I) ( 3 Σ g ) state are also analyzed. The experimentally observed absorption spectrum centred at ~ 13000cm-1 is simulated and assigned to X 3 Πu (v=0)-3Πg transition according to the present ab initio calculations on transition energies and dipole moment functions. 相似文献
6.
研究了超短超强激光脉冲与薄膜靶相互作用中产生的电子热发射.当超短激光脉冲与薄膜靶相互作用时,首先入射超短脉冲激光对吸收深度内的自由电子进行热激发,接下来热激发电子将能量传递到附近的晶格,再通过电子和晶格二体系的热传导,以及电子晶格间的热耦合,将能量传递到材料的内部.因此,电子在皮秒级甚至更短的时间内不能与晶格进行能量耦合,使电子温度超出晶格温度很多,电子热发射就变得非常明显了.用双温方程联合Richardson-Dushman方程的方法对飞秒脉冲激光照射金属靶的电子热发射进行了研究,结果发现电子热发射对飞 相似文献
7.
Ab initio MRCI+Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS+ 下载免费PDF全文
Carbon monosulfide molecular ion (CS+), which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS+, its electronic states have not been well investigated. In this paper, the electronic states of CS+ are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects (scalar plus spin–orbit coupling). The spin–orbit coupling effects are considered via the state-interacting method with the full Breit–Pauli Hamiltonian. The potential energy curves of 18 Λ–S states correlated with the two lowest dissociation limits of CS+ molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ–S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ–S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS+ are illuminated. Finally, the single ionization spectra of CS (X1Σ+) populating the CS+(X2Σ1/2+, A2Π3/2, A2Π1/2, and B2Σ1/2+) states are simulated. The vertical ionization potentials for X2Σ1/2+, A2Π3/2, A2Π1/2, and B2Σ1/2+ states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV~0.2 eV. 相似文献
8.
利用激光蒸发团簇源产生Wn团簇束,团簇束通过一个充有N2气体分 子的低压反应池,利用飞行时间质谱探测反应产物,在类单次碰撞条件下研究了W+10 -W+50和N2分子的反应性,在室温条件下测量了N2分子与W+n团簇反应的 反应几率。团簇尺寸在10~26原子的团簇与N2分子的反应几率与团簇尺寸有很强的相关性 ,对n=16,22,23的团簇具有比较高的反应性。W+n与N2分子的反应性与Wn与N 2分子的反应性显示出相似的规律性。 相似文献
9.
在激光波长为1064nm、532nm和355nm下,研究了铅原子的非共振多光子过程.通过改变激光脉冲的线宽研究了铅原子非共振7-光子电离速率和激光统计性的依赖关系. 相似文献
10.
基于全电子的相关一致极化4-ζ(aug-cc-pwCVQZ-DK)基组,采用高精度的多参考组态相互作用方法计算了SiS自由基与最低的解离极限Si(3Pg)+S(3Pg)对应的18个Λ-S电子态的势能曲线.计算中考虑了标量相对论效应以及Si(2s22p6)和S(2s22p6)内壳层电子产生的关联效应.基于计算的势能曲线,拟合出了束缚态的光谱参数,包括平衡核间距Re,绝热激发能Te,振动常数ωe和ωeχe,平衡转动常数Be;并分析了束缚态在不同键长位置处的电子组态.计算了18个Λ-S态的电偶极矩函数,阐明了电子态的组态变化对电偶极矩的影响.给出了包含b3Π和A1Π态的自旋-轨道矩阵元随核间距变化的曲线,分析了邻近的电子激发态对b3Π和A1Π态的扰动.计算了A1Π—X1Σ+和E1Σ+—X1Σ+跃迁的跃迁偶极矩和Franck-Condon因子,讨论了A1Π和E1Σ+的最低五个振动能级的辐射寿命. 相似文献