Wavefunction and energy of the 1s22sns configuration in a beryllium atom

A new set of trial functions for 1s^22sns configurations in a beryllium atom is suggested. A Mathematica program based on the variational method is developed to calculate the wavefunctions and energies of 1s^22sns （n = 3 - 6） configurations in a beryllium atom. Non-relativistic energy, polarization correction and relativistic correction which include mass correction, one- and two-body Darwin corrections, spin-spin contact interaction and orbit-orbit interaction, are calculated respectively. The results are in good agreement with experimental data.     

Synthesis of mikto‐topology star polymer containing one cyclic arm

Well‐defined mikto‐topology star polystyrene composed of one cyclic arm and four linear arms was synthesized by a combination of atom transfer radical polymerization (ATRP) and Cu‐catalyzed azide‐alkyne cycloaddition (CuAAC) click reaction. First, the bromine‐alkyne α,ω‐linear polystyrenes containing four hydroxyl groups protected with acetone‐based ketal groups were synthesized by ATRP of styrene using a designed initiator. Then, the bromine end‐group was converted to the azide and the linear polystyrene was cyclized intra‐molecularly by the CuAAC reaction. The four hydroxyl groups were released by deprotection and then esterified with 2‐bromoisobutyryl bromide to produce a cyclic polymer bearing four ATRP initiating units. By subsequent ATRP of styrene to grow linear polymers with the cyclic polystyrene as a macroinitiator, the mikto‐topology star polymers were prepared. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012     

中高能电子被甲烷及氯代甲烷散射的总截面

利用可加性规则，使用HartreeFock波函数，采用由束缚原子概念修正过的复光学势（由静 电势、交换势、修正极化势及吸收势这四部分组成），在较大的能量(30—5000eV)范围内对 电子被甲烷及氯代甲烷（CH₄，CCl₄，CHCl₃，CH₂Cl₂和CH ₃Cl）散射的总截面进行了计算，且将计算结果与实验结果及其他理论计算 结果进行 了比较.结果表明，利用被束缚原子概念修正过的复光学势及可加性规则进行计算，所得结 果的精度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很 多.因此，在复光学势中采用束缚原子概念可提高电子被分子散射的总截面的计算准确度. 关键词： 电子散射 可加性规则 束缚原子 总截面     

基于振幅调制的超冷铯原子高分辨光缔合光谱的实验研究

基于振幅调制的超冷铯原子高分辨光谱的实验研究，用相对于铯分子6S_1/2+6P_3/2离解限红失谐的光缔合激光作用于磁光阱中超冷铯原子，观察到通过光缔合产生的激发态超冷分子.在实验中，为了得到高信号-噪声比的光缔合光谱，利用声光调制器对俘获光进行振幅调制，将探测到的超冷铯原子的荧光信号利用lock-in技术解调.同时利用密度矩阵方程系统地分析了实验结果.     

强激光场中模型氢原子的势函数对产生高次谐波强度的影响

在保证一维模型氢原子基态能量不变的前提下,通过构造一个可调参数的势函数,研究了在单个周期和多个周期激光作用下,取不同参数势函数一维模型氢原子产生的高次谐波谱规律.结果表明,在过垒电离区域,一维模型氢原子的高次谐波强度与势函数势阱的深度有关,与势函数是否存在库仑奇点没有直接关系. 关键词： 强激光场 一维模型氢原子 势函数 高次谐波     

The gas phase oxidation of HCOOH by Cl and NH2 radicals. Proton coupled electron transfer versus hydrogen atom transfer*

ABSTRACT

The reaction of formic acid (HCOOH) with chlorine atom and amidogen radical (NH₂) have been investigated using high level theoretical methods such BH&HLYP, MP2, QCISD, and CCSD(T) with the 6–311?+?G(2df,2p), aug-cc-pVTZ, aug-cc-pVQZ and extrapolation to CBS basis sets. The abstraction of the acidic and formyl hydrogen atoms of the acid by the two radicals has been considered, and the different reactions proceed either by a proton coupled electron transfer (pcet) and hydrogen atom transfer (hat) mechanisms. Our calculated rate constant at 298?K for the reaction with Cl is 1.14?×?10^?13?cm³?molecule^?1?s^?1 in good agreement with the experimental value 1.8?±?0.12/2.0?×?10^?13?cm³?molecule^?1?s^?1 and the reaction proceeds exclusively by abstraction of the formyl hydrogen atom, via hat mechanism, producing HOCO+ClH. The calculated rate constant, at 298?K, for the reaction with NH₂ is 1.71?×?10^?15?cm³?molecule^?1?s^?1, and the reaction goes through the abstraction of the acidic hydrogen atom, via a pcet mechanism, leading to the formation of HCOO+NH₃.     

Spontaneous excitation of a circularly accelerated atom coupled with vacuum Dirac field fluctuations

We study the spontaneous excitation of a circularly accelerated atom coupled with vacuum Dirac field fluctuations by separately calculating the contribution to the excitation rate of vacuum fluctuations and a cross term which involves both vacuum fluctuations and radiation reaction, and demonstrate that although the spontaneous excitation for the atom in its ground state would occur in vacuum, such atoms in circular motion do not perceive a pure thermal radiation as their counterparts in linear acceleration do since the transition rates of the atom do not contain the Planckian factor characterizing a thermal bath. We also find that the contribution of the cross term that plays the same role as that of radiation reaction in the scalar and electromagnetic fields cases differs for atoms in circular motion from those in linear acceleration. This suggests that the conclusion drawn for atoms coupled with the scalar and electromagnetic fields that the contribution of radiation reaction to the mean rate of change of atomic energy does not vary as the trajectory of the atom changes from linear acceleration to circular motion is not a general trait that applies to the Dirac field where the role of radiation reaction is played by the cross term.     

Instrumental requirements for the detection of electron beam-induced object excitations at the single atom level in high-resolution transmission electron microscopy

This contribution touches on essential requirements for instrument stability and resolution that allows operating advanced electron microscopes at the edge to technological capabilities. They enable the detection of single atoms and their dynamic behavior on a length scale of picometers in real time. It is understood that the observed atom dynamic is intimately linked to the relaxation and thermalization of electron beam-induced sample excitation. Resulting contrast fluctuations are beam current dependent and largely contribute to a contrast mismatch between experiments and theory if not considered. If explored, they open the possibility to study functional behavior of nanocrystals and single molecules at the atomic level in real time.     

Shannon entropy as a predictor of avoided crossing in confined atoms

Avoided crossing is one of the unique spectroscopic features of a confined atomic system. Shannon information entropy of the ground state and some of the excited states of confined H atom as a predictor of avoided crossing is studied in this work. This is accomplished by varying the strength of the confinement and examining structure properties like ionization energy and Shannon information entropy. Along with the energy level repulsion at the avoided crossing, Shannon information entropy is also exchanged between the involved states. This work also addresses a question: In addition to that regarding localization, what other property of the system can be extracted from Shannon entropy? Insightful connection is discovered between Shannon entropy and the average value of confinement potential, Coulomb potential, and kinetic energy.     

Bose-like few-fermion systems

It is shown that the specific heat of a few-fermion system with odd number fermions behaves differently from that of a few-fermion system with even number fermions. The specific heat of an even-number-fermion system behaves like a Bose one rather than a Fermi one.