Theoretical calculation of photoionization cross sections of B-like ions: N2+, O3+ and F4+

There can be found some notable discrepancies with regard to the resonance structures when R-matrix calculations from the Opacity Project and other sources are compared with recent absolute experimental measurements of Bizau et al [Astron. Astrophts. 439 387 (2005)] for B-like ions N2+, O3+ and F4+. We performed close-coupling calculations based on the R-matrix formalism for the photoionizations of ions mentioned above both for the ground states and first excited states in the near threshold regions. The present results are compared with experimental ones given by Bizau et al and earlier theoretical ones. Excellent agreement is obtained between our theoretical results and the experimental photoionization cross sections. The present calculations show a significant improvement over the previous theoretical results.

V5+-doped Bi3.4Yb0.6Ti3O12 fatigue resistant ferroelectric thin films

In this paper, a serial of Bi3.4Yb0.6Ti3-xVxO12 (BYTV) thin film with different V5+ contents were deposited on Pt/Ti/SiO2/Si substrates by chemical solution deposition (CSD). The crystallized phase and electrical properties of the films were investigated using X-ray diffraction, polarization hysteresis loops, leakage current-voltage, and fatigue test. From our experimental results, it can be found that the ferroelectric properties can be improved greatly using V5+-doped in Bi3.4Yb0.6Ti3O12 (BYT) thin film, compared with the reported BYT thin film. The remanent polarization was enhanced and excellent leakage current characteristic with 10(-11)A at the bias voltage of 4V, which is much lower than the BYT thin film or some reported bismuth layer-structure ferroelectric films. Fatigue test shows that the fabricated films have good anti-fatigue characteristic after 10(10) switching cycles. (c) 2008 Published by Elsevier B.V.

高电压锯齿波聚束器的设计研制；Theoretical Calculation of Sawtooth Wave Buncher with High Voltage

近些年来,使用锯齿波直接形成的方法建造非谐振型聚束器在国内及国际均得到了广泛的应用。由于电子技术及机械加工工艺的飞速发展和更高功率电子管的出现,可以设计出更高指标的聚束器,进而可以有效提高束线的匹配效率及运行稳定度。对兰州重离子加速器源束线新的高电压锯齿波聚束器的研制进行了详细阐述,由于该聚束器具有目前国际同类型设备中最高的电压、频率以及相对苛刻的现场条件限制,故还对设计中所涉及的工程实施方案进行了有效补充和完善。

Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis

A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HCF- and CF2- radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over tilde (1)A' state of HCF and (X) over tilde (2)A" state of HCF-, and (X) over tilde (1)A(1) state of CF2 and (X) over tilde B-2(1) state of CF2-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of HCF- and CF2- respectively. The theoretical spectra obtained by employing B3LYP/6-311 + G(2d,p) values are in excellent agreement with the observed ones. In addition, the equilibrium geometry parameters, R(CF) = 0.1475 +/- 0.0005 nm, of the (X) over tilde (2)A" state of HCF-, and r(FC) = 0.1425 +/- 0.0005 nm and angle(FCF) = 100.5 +/- 0.5degrees, of the (X) over tilde B-2(i) state of CF2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. (C) 2003 Elsevier B.V. All rights reserved.

Accurate quantum mechanical calculation for the N+OH reaction

Accurate three-dimensional time-dependent quantum wave packet calculations for the N+OH reaction on the (3)A' potential energy surface [Guadagnini, Schatz, and Walch, J. Chem. Phys. 102, 774 (1995)] have been carried out. The calculations show for the first time that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The calculated reaction cross sections indicate that they are a decreasing function of the translational energy, which is in agreement qualitatively with the quasiclassical trajectory calculations. The rate constants obtained from the quantum mechanical calculations are consistent with the quasiclassical trajectory results and the experimental measurements. (C) 2003 American Institute of Physics.

Multiphoton ionization and ab initio calculation studies of pyridine-water mixed clusters using time of flight mass spectrometer

Multiphoton ionization of binary mixed clusters (C5H5N)(x)-(H2O)(y) at 532, 355 and 266 nm laser wavelengths has been investigated using TOF mass spectrometer. The experiments showed that almost all the products were protonated ions, At 532 and 355 nm, the products were mainly protonated pyridine clusters (C5H5N)(n)-H+, while at 266 nm, mixed binary cluster ions (C5H5N)(m)- (H2O)(n)-H+ appeared. It was found that the abundance of the [(C5H5N)(3)-H2O-H](+) ions was abnormally high. The calculation indicated that the ion [(C5H5N)(3)-H2O-H](+) is Of a kind of magic number structures with C-3v symmetry. A stepwise reaction mechanism is suggested that photoionization is followed by dissociation. (C) 2001 Elsevier Science B.V. All rights reserved.