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1.
Mutual recombination in slow Si^+ + H^- collisions   总被引:1,自引:0,他引:1       下载免费PDF全文
王建国  刘春雷  JanevR.K.  颜君  施建荣 《中国物理》2006,15(11):2651-2656
This paper studies the process of mutual neutralization of Si^+ and H^- ions in slow collisions within the multichannel Landau-Zener model. All important ionic-covalent couplings in this collision system are included in the collision dynamics. The cross sections for population of specific final states of product Si atom are calculated in the CM energy range 0.05 e∨/u-5 ke∨/u. Both singlet and triplet states are considered. At collision energies below -10 e∨/u, the most populated singlet state is Si(3p4p, ^1S0), while for energies above -150e∨/u it is the Si(3p, 4p, ^1P1) state. In the case of triplet states, the mixed 3p4p(^3S1 +^3P0) states are the most populated in the entire collision energy range investigated. The total cross section exhibits a broad maximum around 200 300e∨/u and for ECM ≤ 10e∨/u it monotonically increases with decreasing the collision energy, reaching a value of 8 × 10^-13 cm^2 at ECM = 0.05 e∨/u. The ion-pair formation process in Si(3p^2 ^3PJ)+H(1s) collisions has also been considered and its cross section in the considered energy range is very small (smaller than 10^-20 cm^2 in the energy region below 1 ke∨/u).  相似文献   

2.
张小妞  施德恒  孙金锋  朱遵略 《中国物理 B》2010,19(1):13501-013501
An interaction potential for an N2(X1σg+) molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0× 10-11 to 1.0× 10-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645× 10-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752× 10-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522× 10-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N2(X1σg+) molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.  相似文献   

3.
张晓燕  杨传路  高峰  任廷琦 《中国物理》2006,15(9):1981-1986
The multi-reference configuration interaction method and aug-cc-pvqz (AVQZ) have been used to calculate potential energy curves (PECs) of the singlet and triplet states of the riu and rig symmetry of B2++. All of the four states (^l∏u, ^1∏g, ^3∏u and ^3∏g) are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions (APEFs) of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.  相似文献   

4.
Yong Liu 《中国物理 B》2022,31(8):83101-083101
Calculations on the spectroscopic constants and transition properties of the first three states (${\rm a}^{1}\Delta $, ${\rm b}^{1}\Sigma^{+}$, and X$^{3}\Sigma^-$) of the SbH molecule were performed under the relativistic framework using the exact two-component Hamiltonian (X2C). The potential energy curves in the Franck-Condon region were computed and compared with the previous values. Furthermore, the transition dipole moments for the weak spin-forbidden transitions (${\rm b}0^{+}$-X$_{1}0^{+}$, ${\rm b}0^{+}$-X$_{2}$1, X$_{1}0^{+}$-X$_{2}$1, and X$_{2}$1-${\rm a}$2) were reported. The spontaneous radiative lifetime of the ${\rm b}^{1}\Sigma^{+}$ ($\upsilon '=0$) state was calculated as 163.5 $\pm$ 7.5 μs, which is in reasonable agreement with the latest experimental value of 173 $\pm$ 3 μs. The spontaneous radiative lifetimes of the X$_{2}$1 ($\upsilon '=0$) state and the ${\rm a}$2 ($\upsilon '=0$) state were calculated to be 48.6 s and $\sim 8 $ ms, respectively. Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results. The datasets presented in this paper, including the transition dipole moments, are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018.  相似文献   

5.
武瑞琪  郭迎春  王兵兵 《物理学报》2019,68(8):80201-080201
量化计算是理论研究分子的重要手段,对于具有高对称群的分子,采用子群计算是常用的方法.分子的电子态或分子轨道等的对称性在子群的表示中会出现重迭,从而不能从子群的结果直接给出电子态或分子轨道对称性的归属.本文以如何判断SF6基态1 A_(1g)的电子组态中最高占据轨道的对称性为例来解决这个问题.针对某些文献中的SF6基态1 A1g的电子组态中,最高占据轨道对称性是T_(1g)却写成T_(2g)的问题,采用Molpro量化计算软件,对SF6基态的平衡结构,进行了HF/6-311G*计算,得到了能量三重简并的最高占据轨道的函数表达式,进而运用O_h群的对称操作作用在三个轨道函数上,得到各操作的矩阵表示,于是得到特征标,最后确定了最高占据轨道为T_(1g)对称性.  相似文献   

6.
Yun-Guang Zhang 《中国物理 B》2022,31(5):53101-053101
Potential energy curves of the X$^{1}\Sigma ^{+}$ and A$^{1}\Pi $ states of the AlF molecule are studied through the combination of the multi-reference configuration interaction (MRCI) approach and Davidson corrections (MRCI$+$Q). The AWCV5Z basis set is employed in the calculations. The transition dipole moments (TDMs) of the A$^{1}\Pi \leftrightarrow {\rm X}^{1}\Sigma^{+}$ transition are explored based on the AWCV5Z basis set and (4, 2, 2, 0) active space. The Schrödinger equation is solved via the LEVEL 8.2 program, and the vibrational levels and rotational constants of the X$^{1}\Sigma^{+}$ and A$^{1}\Pi $ states are calculated. It is shown that the AlF molecule has high diagonal Franck-Condon factors ($f_{00}=0.9949$ and $f_{11}=0.9854$) and large Einstein coefficients for the transition of A$^{1}\Pi {(\nu }'=0)\leftrightarrow {\rm X}^{1}\Sigma^{+}{\rm (\nu }'=0)$. In addition, the radiative lifetimes of the vibrational levels are close to 10$^{-9}$ s for the A$^{1}\Pi $ state. The line intensities of the A$^{1}\Pi {\rm (\nu }'=4-15)\leftrightarrow {\rm X}^{1}\Sigma^{+}{\rm (\nu }'=0)$ transitions are also calculated. The calculated TDMs and transition probabilities in this work are credible and provide some guidance for the study of similar transitions, particularly for exploring interstellar space.  相似文献   

7.
Interaction potential of the SiD(X2Π) radical is constructed by using the CCSD(T) theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the valence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present D0, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm-1, 0.07799 cm-1 and 3.8717 cm-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J=0 by solving the radial Schro¨dinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J=0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0×10-11–1.0×10-3 a.u. when the two atoms approach each other along the SiD(X2Π) potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10-5, 4.0×10-5, 6.45×10-5 and 5.5×10-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.  相似文献   

8.
We investigate the effects of two approximations concerning long range dispersion forces that are made in the derivation of the semiclassical formula for the scattering length of a pair of neutral atoms. We demonstrate numerically, using a published model interaction potential for a pair of Cs atoms in the 3Su+^3{\rm\Sigma}_{\rm u}^+ molecular state, that the subsequent long range errors tend to cancel and we show, from an approximate analytical relationship, that the first order errors do indeed largely cancel. We suggest a hybrid method that combines quantum mechanical and semiclassical calculations. We explore its use in finding the scattering lengths of 7Li atoms and 133Cs atoms interacting via the X1S+^1{\rm\Sigma}^+ and a3S+^3{\rm\Sigma}^+ molecular potentials and we use it to demonstrate that the semiclassical formula fails for cold collisions of H atoms in the X1Sg+^1{\rm\Sigma}_{\rm g}^+ molecular state because of the long range errors rather than because of inadequacies in describing the motion over the potential well semiclassically.  相似文献   

9.
Dispersed fluorescence from fragments formed after the de-excitation of the 1s-1π* resonances of N*O and NO* has been measured in the spectral range of 118–142 nm. This range is dominated by lines of atomic nitrogen and oxygen fragments and by the bands in the NO+ ion which result from the participator Auger decay of the 1s-1π* resonances. Ab-initio calculations of the transition probabilities between vibrational levels during the reaction NO N*O ⇒ NO were used to explain the observed intensity dependence for the fluorescence bands on the exciting-photon energy across the resonances and on both v and v′′ vibrational quantum numbers. The multiplet structure of the 1s-1π* resonance and lifetime vibrational interference explain the observed exciting-photon energy dependence of the fluorescence intensity. A strong spin-orbit coupling between singlet and triplet states of NO+ is proposed to reduce additional cascade population of the state via radiative transitions from the and states and to explain remaining differences between measured and calculated integral fluorescence intensities.  相似文献   

10.
吴玲  杨晓华  陈扬骎 《中国物理 B》2009,18(7):2724-2728
This paper studies the isotopic effect of Cl2+ rovibronic spectra in the A2Πu(Ω=1/2) X 2Πg(Ω= 1/2) system.Based on the experimental results of the molecular constants of 35 Cl2+,it calculates the vibrational isotope shifts of the(2,7) and(3,7) band between the isotopic species 35 Cl+2,35 Cl 37 Cl+and 37 Cl2+,and estimates the rotational constants of both A 2 Π u and X 2 Π g states for the minor isotopic species 35 Cl 37 Cl+and 37 Cl2+.The experimental results of the spectrum of 35 Cl 37 Cl+(3,7) band proves the above mentioned theoretical calculation.The molecular constants and thus resultant rovibronic spectrum for 37 Cl2+ were predicted,which will be helpful for further experimental investigation.  相似文献   

11.
余本海  戴启润  施德恒  刘玉芳 《中国物理》2007,16(10):2962-2967
The density functional theory (B3LYP, B3P86) and the quadratic configuration-interaction method including single and double substitutions (QCISD(T), QCISD) presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance $R_{\rm e}$, the dissociation energy $D_{\rm e }$ and the harmonic frequency $\omega _{\rm e}$ for the $X{}^{1}\Sigma^{ + }_{\rm g}$ state of sodium dimer in a number of basis sets. The conclusion is gained that the best $R_{\rm e}$, $D_{\rm e}$ and $\omega _{\rm e}$ results can be attained at the QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0~nm and is fitted to the analytic Murrell--Sorbie function. The spectroscopic parameters $D_{\rm e}$, $D_{0}$, $R_{\rm e}$, $\omega _{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ are calculated to be 0.7219~eV, 0.7135~eV, 0.31813~nm, 151.63~cm$^{ - 1}$, 0.7288~cm$^{ - 1}$, 0.000729~cm$^{ - 1}$ and 0.1449~cm$^{ - 1}$, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G(3df,3pd) level of theory, a total of 63 vibrational states is found when $J=0$ by solving the radial Schr\"{o}dinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants ($D_{\upsilon }\, H_{\upsilon }$, $L_{\upsilon }$, $M_{\upsilon }$, $N_{\upsilon }$ and $O_{\upsilon })$ are reported for the first time for the first 31 vibrational states when $J=0$.  相似文献   

12.
Based on a high level ab initio calculation which is carried out with the multireference configuration interaction method under the aug-cc-pVXZ (AVXZ) basis sets, X=T, Q, 5, the accurate potential energy curves (PECs) of the ground state ${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$ and the first excited state ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$ of Li2 are constructed. By fitting the ab initio potential energy points with the Murrell–Sorbie potential function, the analytic potential energy functions (APEFs) are obtained. The molecular bond length at the equilibrium (Re), the potential well depth (De), and the spectroscopic constants (Be, ωe, αe, and ωeχe) for the ${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$ state and the ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$ state are deduced from the APEFs. The vibrational energy levels of the two electronic states are obtained by solving the time-independent Schrödinger equation with the Fourier grid Hamiltonian method. All the spectroscopic constants and the vibrational levels agree well with the experimental results. The Franck–Condon factors (FCFs) corresponding to the transitions from the vibrational level (v′=0) of the ground state to the vibrational levels (v=074) of the first excited state have been calculated. The FCF for the vibronic transition of ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$(v=0) ←${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$(v′=0) is the strongest. These PECs and corresponding spectroscopic constants provide reliable theoretical references to both the spectroscopic and the molecular dynamic studies of the Li2 dimer.  相似文献   

13.
Role of the Λ(1600) is studied in the ${K}^{-}p\to {\rm{\Lambda }}{\pi }^{0}{\pi }^{0}$ reaction by using the effective Lagrangian approach near the threshold. We perform a calculation for the total and differential cross sections by considering the contributions from the Λ(1600) and Λ(1670) intermediate resonances decaying into ${\pi }^{0}{{\rm{\Sigma }}}^{* 0}(1385)$ with ${{\rm{\Sigma }}}^{* 0}(1385)$ decaying into ${\pi }^{0}{\rm{\Lambda }}$. Additionally, the non-resonance process from u-channel nucleon pole is also taken into account. With our model parameters, the current experimental data on the total cross sections of the ${K}^{-}p\to {\rm{\Lambda }}{\pi }^{0}{\pi }^{0}$ reaction can be well reproduced. It is shown that we really need the contribution from the Λ(1600) with spin-parity ${J}^{P}=1/{2}^{+}$, and that these measurements can be used to determine some of the properties of the Λ(1600) resonance. Furthermore, we also plot the π0Λ invariant mass distributions which could be tested by the future experimental measurements.  相似文献   

14.
The temperature dependences of the quenching rate constants of the states N2 (${\rm C} \ {^{3}{ \rm \Pi }_{u}}${\rm C} \ {^{3}{ \rm \Pi }_{u}} v=0,1) by N2 (X) and of the state N2 (${\rm C} \ {^{3}{ \rm \Pi }_{u}} \ v^{\prime}=0${\rm C} \ {^{3}{ \rm \Pi }_{u}} \ v^{\prime}=0) by O2 (X) are studied. Time-resolved light emission from the gas was analyzed in the temperature range from 300 K to 210 K keeping the gas at constant density. In case of quenching by N2 (X), the quenching rate constant for the vibrational level v= 0 increases by (13 ±3)% with gas cooling whereas the quenching rate constant for v= 1 decreases by (5.0 ±2.5)% in this temperature range. For quenching by O2 (X), the quenching rate constant decreases by (3 ±2)% with gas cooling. The temperature variation of the N2 (C 3Πu v=0) emission intensity for pure nitrogen and dry air are calculated using the obtained quenching rate constants and is compared with the experimental data available in the literature.  相似文献   

15.
We prove that the critical temperature for the BCS gap equation is given by ${T_c = \mu \left( \frac 8\pi {\rm e}^{\gamma -2} + o(1) \right) {\rm e}^{\pi/(2\sqrt \mu a)}}$ in the low density limit μ→ 0, with γ denoting Euler’s constant. The formula holds for a suitable class of interaction potentials with negative scattering length a in the absence of bound states.  相似文献   

16.
Yuan-Fei Wei 《中国物理 B》2022,31(8):83102-083102
The dynamic polarizabilities of ${\rm 3s}^2\,^1{\rm S}_0$ and ${\rm 3s}{\rm 3p}\,^3{\rm P}_0^{\rm o}$ states of Al$^+$ are calculated using the hybrid configuration interaction and many-body perturbation theory method, and multiconfiguration Dirac-Hartree-Fock method in this work. Five ultraviolet magic wavelengths for the Al$^+$ clock transition ${\rm 3s}^2\,^1{\rm S}_0$-${\rm 3s3p}\,^3{\rm P}_0^{\rm o}$ are predicted. Although the suitable lasers are not available presently, the potential precision measurement on these magic wavelengths for the Al$^+$ clock transition would be used to extract the ratios of several certain transition matrix elements with high accuracy, and then help to improve the precision and reliability of the estimate of the BBR shift of the Al$^+$ clock transition. The differential dynamic polarizabilities at certain wavelengths are evaluated, which are useful to assess the ac Stark shift of the Al$^+$ clock transition frequency and helpful in the clock experiments to suppress the ac Stark shift of the clock transition as possible as it can.  相似文献   

17.
万明杰  李松  金成国  罗华锋 《物理学报》2019,68(6):63103-063103
本文采用多组态相互作用及Davidson修正方法和全电子基组计算了SH~-阴离子的X~1∑~+,a~3∏和A~1∏态的势能曲线、电偶极矩和跃迁偶极矩.计算的光谱常数与实验值及已有的理论值符合得很好.在计算中考虑了自旋-轨道耦合效应.计算得到a~3∏_1(v'=0)?X~1∑_(0+)~+(v"=0)和A~1∏_1(v'=0)?X~1Σ_(0+)~+(v"=0)跃迁具有高对角分布的弗兰克-康登因子,分别为0.9990和0.9999;计算得到a~3∏_1和A~1∏_1态的自发辐射寿命分别为1.472和0.188 ms.A~1∏_1?X~1∑_(0+)~+跃迁存在中间态a~3∏_(0+)和a~3∏_1,但中间态对激光冷却SH~-阴离子的影响可以忽略.分别利用a~3∏_1(v'=0)? X~1∑_(0+)~+(v"=0)和A~1∏_1(v'=0)? X~1∑_(0+)~+(v"=0)跃迁构建了准闭合的能级系统,冷却所需的激光波长分别为492.27和478.57 nm.最后预测了激光冷却SH~-阴离子能达到的多普勒温度和反冲温度.这些结果为进一步实验提供了理论参数.  相似文献   

18.
魏益焕 《物理学报》2019,68(6):60402-060402
本文考虑带有黑洞视界和宇宙视界的Kiselev时空.研究以黑洞视界和宇宙视界为边界的系统的热力学性质.统一地给出了两个系统的热力学第一定律;在黑洞视界半径远小于宇宙视界半径的情况下,近似地计算了通过宇宙视界和黑洞视界的热能.然后,探讨Kiselev时空的物质吸积特性.在吸积能量密度正比于背景能量密度的条件下给出黑洞的吸积率,讨论了黑洞吸积率与暗能量态方程参数的关系.  相似文献   

19.
The comparison between single-point energy scanning (SPES) and geometry optimization (OPT) in determining the equilibrium geometry of the α^3∑u^+ state for ^7Li2 is made at numerous basis sets such as 6-311++G(2df), cc-PVTZ, 6-311++G(2df, p), 6-311G(3df,3pd), 6-311++G(2df,2pd), D95(3df,3pd), 6-311++G, DGDZVP, 6-311++G(3df,2pd), 6-311G(2df,2pd), D95V++, CEP-121G, 6-311++G(d,p), 6-311++G(2df, pd) and 6-311++G(3df,3pd) in full active space using a symmetry-adapted-cluster/ symmetry-adapted-cluster configuration-interaction (SAC/SAC=CI) method presented in Gaussian03 program package. The difference of the equilibrium geometries obtained by SPES and by OPT is reported. Analyses show that the results obtained by SPES are more reasonable than those obtained by OPT. We have calculated the complete potential energy curves at those sets over a wide internuclear distance range from about 3.0α0 to 37.0α0, and the conclusion is that the basis set cc-PVTZ is the most suitable one. With the potential obtained at ccopVTZ, the spectroscopic data (Te, De, D0, ωe,ωeХe, αe and Be) are computed and they are 1.006 eV, 338.71 cm^-1, 307.12 cm^-1, 64.88 cm^-1, 3.41 cm^-1, 0.0187 cm^-1 and 0.279 cm^-1, respectively, which are in good agreement with recent measurements. The total 11 vibrational states are found at J=0. Their corresponding vibrational levels and classical turning points are computed and compared with available RKR data, and good agreement is found. One inertial rotation constant (By) and six centrifugal distortion constants (Dr Hv, Lv, My, Nv, and Ov) are calculated. The scattering length is calculated to be -27.138α0, which is in good accord with the experimental data.  相似文献   

20.
彭朝辉  邹健  邵彬 《中国物理》2007,16(9):2569-2577
We have considered two distant mesoscopic superconducting quantum interference device (SQUID) rings A and B in the presence of two-mode nonclassical state fields and investigated the correlation of the supercurrents in the two rings using the normalized correlation function $C_{\rm AB}$. We show that when the parameter $\alpha$ is very small for the separable state with the density matrix $\hat {\rho } = (\left| {\alpha , - \alpha } \right\rangle \left\langle {\alpha , - \alpha } \right| + \left| { - \alpha ,\alpha } \right\rangle \left\langle { - \alpha ,\alpha } \right|) / 2$ and entangled coherent state (ECS) $\left| u \right\rangle = N_1 (\left| {\alpha , - \alpha } \right\rangle + \left| { - \alpha ,\alpha } \right\rangle )$ fields, the dynamic behaviours of the normalized correlation function $C_{\rm AB}$ are similar, but it is quite different for the entangled coherent state $\left| {u}' \right\rangle = N_2 (\left| {\alpha , - \alpha } \right\rangle - \left| { - \alpha ,\alpha } \right\rangle )$ field. When the parameter $\alpha $ is very large, the dynamic behaviours of $C_{\rm AB}$ are almost the same for the separable state, entangled coherent state $\left| u \right\rangle $ and $\left| {u}' \right\rangle $ fields. For the two-mode squeezed vacuum state field the maximum of $C_{\rm AB}$ increases monotonically with the squeezing parameter $r$, and as $r \to \infty $, $C_{\rm AB} \to 1$. This means that the supercurrents in the two rings A and B are quantum mechanically correlated perfectly. It is concluded that not all the quantum correlations in the two-mode nonclassical state field can be transferred to the supercurrents; and the transfer depends on the state of the two-mode nonclassical state field prepared.  相似文献   

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