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1.
Ionization and dissociation of linear triatomic molecules, carbon dioxide, are studied in 50-fs 800-nm strong laser fields using time-of-flight mass spectrometer. The yields of double charged ions CO2+2 and various fragment ions(CO+,O n+, and C n+(n = 1, 2)) are measured as a function of ellipticity of laser polarization in the intensity range from 5.0 ×1013W/cm2 to 6.0 × 1014W/cm2. The results demonstrate that non-sequential double ionization, which is induced by laser-driven electron recollision, dominates double ionization of CO2 in the strong IR laser field with intensity lower than2.0 × 1014W/cm2. The electron recollision could also have contribution in strong-field multiple ionization and formation of fragments of CO2 molecules. The present study indicates that the intensity and ellipticity dependence of ions yields can be used to probe the complex dynamics of strong-field ionization/dissociation of polyatomic molecules.  相似文献   

2.
于伟威  郭静  刘学深 《中国物理 B》2010,19(2):23201-023201
This paper uses the classical ensemble method to study the double ionization of a 2-dimensional (2D) model helium atom interacting with an elliptically polarized laser pulse. The classical ensemble calculation demonstrates that the ratio of double to single ionization decreases with the increasing ellipticity of the driving field. The classical scenario shows that there are hardly any e-e recollisions with the circularly polarized laser pulse. The double ionization probability is studied for linearly and circularly polarized laser pulses. The classical numerical results are consistent with the semiclassical rescattering mechanism and in agreement with the experimental results and the quantum calculations qualitatively.  相似文献   

3.
The geometric structures, electronic properties, total and binding energies, harmonic frequencies, the highest occupied molecular orbital to the lowest unoccupied molecular orbital energy gaps, and the vertical ionization potential energies of small LimBn (m+ n = 12) clusters were investigated by the density functional theory B3LYP with a 6-31 I+G (2d, 2p) basis set. All the calculations were performed using the Gaussian09 program. For the study of the LimBn clusters, the global minimum of the B 12 cluster was chosen as the starting point and the boron atoms were gradually replaced by Li atoms. The results showed that as the number of Li atoms increased, the stability of the LimBn cluster decreased and the physical and chemical properties became more active. In addition, on average there was a large charge transfer from the Li atoms to the B atoms.  相似文献   

4.
Photoassociation of ultracold atoms is an important method for producing stable ultracold molecules with extensive applications. Ion spectroscopy technique, which has higher sensitivity compared with trap loss spectroscopy and fragment spectroscopy, plays an important pole in the research of photoassociation spectroscopy. Based on ion spectroscopy technique, a complete experimental system is employed to produce and detect the ultracold ground state molecules, including the equipment of photoionization and time-of-fight mass spectroscopy. Ultracold ground state cesium molecules are demonstrated by the ionization detection technique. The number of the ground-state molecules produced in our MOT is measured. In addition, the relationship of the time interval of the cesium atom ion and the cesium molecular ion to the meta/grid voltage is studied for the optimization of the experimental parameters.  相似文献   

5.
Ultracold polar RbCs molecules are produced via photoassociation in a laser-cooled mixture of 85Rb and 133Cs atoms. The a 3Σ+ state molecules which decay from electronically excited (2)0- state RbCs molecules are detected by resonance-enhanced two-photon ionization. The new rovibrational levels (v = 189, 190) in the (2)0- state are also observed, which exist in theory and have not been observed in experiments yet. The corresponding rotational constants are measured by photoassociation spectroscopy, which are consistent with theoretical calculations using a nonrigid rotor model.  相似文献   

6.
The photoionization of H atoms irradiated by few-cycle laser pulses is studied numerically. The variations of the total ionization, the partial ionizations in opposite directions, and the corresponding asymmetry with the carrier-envelope phase in several pulse durations are obtained. We find that besides a stronger modulation on the partial ionizations, the change of pulse duration leads to a shift along carrier-envelope (CE) phase in the calculated signals. The phase shift arises from the nonlinear property of ionization and relates closely to the Coulomb attraction of the parent ion to the ionized electron. Our calculations show good agreement with the experimental observation under similar conditions.  相似文献   

7.
The non-relativistic energies of 1s^2 ns (6 ≤ n ≤ 9) states for the lithium-like systems from Z = 11 to 20 are calculated by using a full-core-plus-correlation (FCPC) method. The relativistic and mass-polarization effects on the energy are calculated by the first-order perturbation corrections. The correction from the quantumelectrodynamics effect is also included using effective nuclear charge. Based on these results and the quantum defect theory, the quantum defects of 1s^2ns series for these ions, as a function of energy, are determined. The comparisons between the ionization potentials for 1s^2ns states (6 ≤ n ≤ 9) obtained by the FCPC method and the semi-empirical method are carried out. The results show that their agreement is very well and the energies of all discrete states (n ≥ 10) below the ionization threshold of this series for the ions can be predicted by using their quantum defects.  相似文献   

8.
Accurate non-Born-Oppenheimer variational calculations of all bound states of the positive muon molecular ion 4Heμ^+ have been performed using explicitly correlated Gaussian functions in conjunction with the global vectors.All the energies obtained are accurate in the order of 10-6 Hartree(1 Hartree=27.2114 eV).Compared with the binding energies obtained from calculations based on the Born-Oppenheimer potential with the mass-weighted adiabatic corrections(Chem.Phys.Lett.110487(1984)),the largest relative deviation is up to 15%.By analyzing the average interparticle distances and possibility distributions of interparticle distances of this system,it is confirmed that the Born-Oppenheimer approximation is reasonable for this system and that 4Heμ^+ can be regarded as a system of positive muon bound to a slightly distorted helium atom.  相似文献   

9.
<正>The interactions of acetone molecules with clusters of AU_3 and Au_5 are investigated by using a density functional theory(DFT) within a generalized gradient approximation(GGA).The geometries,adsorption energies and deformation electron density distributions are used to analyse these interactions.The present calculations show that more than one acetone molecule can be adsorbed onto small gold clusters,and this adsorption is different from that of single molecule absorption.The coordination number of the adsorption site on the gold cluster is the dominant factor responsible for the strength of the interactions.The effects of the Au-O bond lengths in the complexes on adsorption energies between Au clusters and acetone molecules are also examined.  相似文献   

10.
The dissociative ionization of CO2 induced by 5 keV electrons in two-body and three-body dissociative channels of CO2+2 and CO3+2 is identified by the ion-ion coincidence- method using a momentum imaging spectrometer. The partial ionization cross sections (PICSs) of different ionic fragments are measured and the results generally agree with the calculations made by a semi-empirical approach. Furthermore, the PICSs of the dissociative channels are also obtained by carefully considering the detection efficiency of the micro-channel plates and the total transmission efficiency of the time of flight system.  相似文献   

11.
VUV double photoionization of CHF2Cl in an energy region 32–40 eV was investigated with photoionization mass spectroscopy by using synchrotron radiation. The double ionization energy of CHF2Cl and appearance energies for its main fragment dications (CHCl2+, CF22+ and CHFCl2+), were determined with photoionization efficiency spectroscopy for the first time. The single point energies of CHF2Cl and its parent dication (CHF2Cl2+) were calculated using Gaussian 03 program and density functional theory (DFT and B3LYP functional). The vertical double ionization energy of CHF2Cl was predicted by using B3LYP method and empirical equation. According to our research results, the experimental double ionization energy of CHF2Cl is in good agreement with the theoretically calculated vertical double ionization energy. The mechanism of double photoionization of CHF2Cl was discussed based on the comparison of our experimental results with those predicted theoretically.  相似文献   

12.
The electron spectra resulting from thermal collisions of He* (predominantly 23S) metastable atoms with the seven triatomic molecules, CO2, COS, CS2, N2O H2S, SO2 and NO2, are compared with their respective 584-Å photoelectron spectra using a transmission-corrected electron spectrometer. The normalised relative electronic-state transition probabilities for production of ionic states in Penning ionization and photoionization are reported together with energy shifts (ΔE values) for He*(23S) Penning ionization. The cross-section for Penning ionization to lower states of NO2+ is extremely low as has been observed in other open shell molecules such as NO and O2.  相似文献   

13.
The 2s- and 2p-electron photoionization cross-sections at photon energies up to 190 eV have been calculated, using the RPAE method for averaged configurations of the C, N, O and Ne atoms. The RPAE method ensures a more accurate relation between the cross-sections, 2s/2p, than that obtained using the Hartree—Fock method. Within the framework of the Gelius—Siegbahn model, but with the use of theoretical atomic cross-sections, we have calculated the photoionization cross-sections for He(I), He(II), Y Mζ, Zr Mζ for CH4, C2H6, C3H8, C2H4, C2H2, NH3, H2O, CN?, N2, CO, CO2, N2O and NO2? molecules. For CO, N2, CO2, N2O and H2O molecules, a comparison is made between the theoretical and experimental cross-sections for hν < 60 eV. The calculated absolute and relative values of the molecular-orbital cross-sections are in reasonable agreement with experiment, especially at hν ? 40 eV. The calculations correctly reproduce the change in intensities under the transition He(I) → He(II). We have shown that our calculations have a significant advantage over those performed using the PW and OPW approximations. It is shown for NO, N2, CO, H2O, CH4, NH3 and N2O molecules that the total photoionization cross-section calculated taking into account the real structure of the molecular orbitals is in better agreement with the experimental photoabsorption cross-section than is the sum of the cross-sections for the atoms in a molecule.  相似文献   

14.
利用同步辐射真空紫外光,研究了HFC-152a(CH3CHF2)的光电离和光解离过程,通过测量各离子的光电离效率曲线,得到了该分子的电离能(11.94±0.04eV)和所有碎片离子的出现势,运用GAUSSIAN-03程序计算了母体和碎片及相应离子的结构、电子态和能量. 结合理论计算的结果,分析了母体离子可能的光电离解离通道及相关通道的解离能. 关键词: 同步辐射 光电离 出现势 HFC-152a  相似文献   

15.
用VUV同步辐射辐照在连续的超声射流冷却束中产生的(CH3I)n(n=1,2,3,4)团簇分子,通过测量其光电离及解离电离产生的各种离子的光电离效率(PIE)曲线,获得了(CH3I)n+(n=1,2,3,4)的绝热电离势及各种碎片离子的出现势,估算了有关分子的键能.在CH3I+的PIE曲线上观察到CH3I分子的自电离结构,并对其进行了标识,归属为收敛于CH3I+2E1/2)态的4组Rydberg系,即ns,npσ,npπ和nd. 关键词:  相似文献   

16.
The dissociative photoionization mechanism of l-menthone has been investigated with photoionization mass spectrometry using synchrotron radiation. The adiabatic ionization energy (IE) of l-menthone and the appearance energies (AE) of its major fragment ions C9H15O+, C9H17+, C8H16+, C7H11O+, C6H10O+, C6H9O+, C5H8O+, C5H10+, C4H6O+, C5H9+, C4H8+, C4H7+, C3H7+, C3H6+, C2H2O+, and CH3+ are determined with their photoionization efficiency (PIE) spectra in the photon energy region of ∼8−15.5 eV. Breakdown diagrams identifying the major products are presented. Dissociative photoionization channels for formation of these fragment ions are proposed based on comparison of determined experimental appearance energies and energies predicted with the DFT calculations. According to our results, the experimental dissociation energies are in fair agreement with the theoretical values of the possible photodissociation channels of C10H18O.  相似文献   

17.
Electron energy peak shifts and peak shapes were determined in the ionization of H2O, D2O, H2S and SO2 by Ne(3P2) and He(21S, 23S) metastable atoms. The shifts are large, especially in ionization of H2O and D2O into the ionic ground state and are probably mostly due to chemical interaction during the collision.In a previous paper the electron energy distribution curves for ionization of CO, HCl, HBr, N2O, NO2, CO2, COS and CS2 by helium, neon and argon metastables and the characteristics of this ionization were described1. In this paper the series of triatomic molecules was extended to the molecules H2O, D2O, H2S and SO2. Because all these molecules have considerable dipole moments it could be expected that the peak shifts might be enhanced as compared with other triatomic molecules.  相似文献   

18.
利用同步辐射光电离质谱装置,测量了Ar·CO范德瓦尔斯 (van der Waals, vdW) 团簇的的光电离质谱和光电离效率曲线.将它们与CO分子的绝对光吸收光谱比较, 发现在13.9到14.6 eV能量范围内的Ar·CO+的光电离效率曲线主要反映了收敛到 CO+ (X2+, v'= 1,2和3) Rydberg系列和收敛到 CO+ (A2Π)的n= 3的振动序列(v'= 6–9)的特点; 在14.6–15.75 eV光子能量范围内的Ar·CO的光电离效率曲线主要反映了CO的光吸收特性. 然而,由于Ar和CO之间的相互作用,其中的5个重要的光谱结构发生了蓝移; 而在15.75–15.80 eV光子能量范围内的Ar-CO的光电离效率曲线,它的属性受到组分Ar和CO的共同影响. 与此同时,也从理论上计算了Ar·CO团簇的电离能、Ar·CO团簇和Ar·CO+ 团簇离子的离解能. 关键词: Ar·CO团簇 同步辐射 光电离  相似文献   

19.
We study the high-energy behaviour of double photoionization and of the ionization accompanied by excitation of the states n1S and n3S of the H ion, helium atom, and light helium-like ions. We show that the high-energy nonrelativistic limit of the ionization+excitation to the single-ionization cross section ratio is still valid for the photon energies, corresponding to the relativistic energies of the outgoing electron. The same applies to the double photoionization of the triplet states. The situation for the double photoionization of singlet states differs due to the quasifree mechanism. All these ionization ratios are calculated by using the high-precision locally correct wave functions for the bound electrons. The importance of using locally correct functions is emphasized.  相似文献   

20.
Equilibrium internuclear distances, energies, and force constants are reported for the diatomic molecules H2+, HD+, and D2+ at the adiabatic level of approximation. The differences between these values and those calculated previously at the Born-Oppenheimer level of approximation are analyzed.  相似文献   

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