Journals >Journal of Atomic and Molecular Physics
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2008
Volume: 25 Issue 2
39 Article(s)
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Research Article
Calculation of ionization state for LTE plasmas using various atomic models
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Ionization state distribution is one of the widely used physical quantities in plasma physics, whereas atomic data are the precondition for the evaluations. Firstly, Rubiano's relativistic atomic model, Faussurier's non-relativistic atomic model and More's highly simplified atomic model are utilized to calcIonization state distribution is one of the widely used physical quantities in plasma physics, whereas atomic data are the precondition for the evaluations. Firstly, Rubiano's relativistic atomic model, Faussurier's non-relativistic atomic model and More's highly simplified atomic model are utilized to calculate energies of multiply-ionized species for Fe element. The comparisons with the results by corrected Hartree-Fock calculations show that the data obtained by Faussurier's atomic model are the most reliable and accurate among them. Secondly, the variations of average ionization states and ion abundances for LTE Fe-plasmas with temperature and density are studied based on the atomic data from above models. Numerical values show that these data from different models exert a little influence upon average ionization states, but can affect remarkably the ion abundance in plasmas. Finally, the mechanism for this kind of distinction is physically elucidated.作者简介：郭永辉.E-mail: gyh661012@163.com.通讯作者.
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 241 (2008)
Transition energy and dipole oscillator strength for 1s23d-1s2nf of Fe23+ ion
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 250 (2008)
Monte Carlo simulation of radiation effects in Al by proton and α beam
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 255 (2008)
Theoretical study of the reaction of H2CO+OH-
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The reaction of formaldehyde (H2CO) with hydroxyl anion (OH-) has been theoretically studied at MP4 (SDTQ) level in conjunction with 6-311++G(3df, 3pd) basis set. All the possible reaction channels are considered for the first time. Geometries of the reactants, intermediates, transition states and products have been opThe reaction of formaldehyde (H2CO) with hydroxyl anion (OH-) has been theoretically studied at MP4 (SDTQ) level in conjunction with 6-311++G(3df, 3pd) basis set. All the possible reaction channels are considered for the first time. Geometries of the reactants, intermediates, transition states and products have been optimized. The most favorable reaction channel is found to be H2 molecule production through several paths. Hydrogen symmetric transition in H2CO+OH- is evaluated at higher theory level than literatures. The channel for producing COOH-+H2, contributed from both aldehydic hydrogen abstraction and nucleophilic addition, is the most favorable channel. The Kleingeld-Nibbering reaction channel for producing H3O- is minor, due to the existence of the carbonyl group. The aldehydic hydrogen abstraction for producing H2O, the most dominant channel in the reaction of H2CO+OH, becomes minor in H2CO+OH-. Reaction possibilities of the channels decrease by the following order: COOH-+H2, H3O-+CO, HCHO+OH-, CHO-+H2H, HCOO-+H2 and OCHO-+H2.作者简介：王利.E-mail: liwangye@dicp.ac.cn.通讯作者.
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 260 (2008)
Structure and potential energy function of ground-state CH and CH2 free radical
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 267 (2008)
Theoretical Study on the reaction of FeCH2+H2→Fe+CH4
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 274 (2008)
A First-Principles Study on the interatomic potentials of Ⅱ-Ⅵ compounds
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 281 (2008)
Dissociative adsorption study of hydrogen isotopes on metal platinum surface by thermodynamic computation
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 287 (2008)
Entanglement evolution of two-coupled spins in a time-dependent rotating magnetic field
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We study the dynamics evolution of a two-qubit Heisenberg XXX spin chain under a time-dependent rotating magnetic field. Based on the algebraic structure of the non-autonomouse system, the exact solution of the Schrodinger equation is obtained by using the method of algebraic dynamics. Based on the time-dependent analyWe study the dynamics evolution of a two-qubit Heisenberg XXX spin chain under a time-dependent rotating magnetic field. Based on the algebraic structure of the non-autonomouse system, the exact solution of the Schrodinger equation is obtained by using the method of algebraic dynamics. Based on the time-dependent analytical solution, we further study the entanglement evolution between the two coupled spins for different initial states, and find that the entanglement is determined by the coefficients of the initial state and the coupling constant J of the system.作者简介：邝小渝.E-mail: scukxy@163.com.通讯作者.
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 293 (2008)
Frequencies-selected enhancement of the high-order harmonic from an atom with superposition states
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 299 (2008)
The study of radical OH using Gaussian
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 303 (2008)
Density fuctional theory study of the stability and electronic properties of lowest energy structures for Al2BeN(N=1~12) clusters
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 308 (2008)
Measurement of semiconductor bridge plasma temperature using spectroscopic method
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 313 (2008)
Semiclassical analysis of the cubic billiards
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Quantum billiards has attracted much interest recent years. There are many works on the two-dimensional billiards (2D). Compare with the 2D billiards, the three-dimensional (3D) billiards approaches with the actual system better. Taking the cubic billiards as an example, using the closed orbit theory (COT), we find theQuantum billiards has attracted much interest recent years. There are many works on the two-dimensional billiards (2D). Compare with the 2D billiards, the three-dimensional (3D) billiards approaches with the actual system better. Taking the cubic billiards as an example, using the closed orbit theory (COT), we find the classical open orbits and study the correspondence between the quantum spectra and the length of classical open orbits in the 3D billiard system. The peaks' locations of the quantum spectra match with the length of the classical open orbits very well. This will help us to analyze the transport property through an open billiards. By this method, the physical image is clear, the computation is easier and it can help us to understand the character of some chaotic systems better. This is another example showing that semiclassical method provides a bridge between quantum and classical mechanics.作者简介：林圣路.E-mail: sllin@sdnu.edu.cn.通讯作者.
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 317 (2008)
Fine-structure of the ground state of carbon-like atoms
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Based on the tensor expression of the fine-structure Hamiltonian for many-electron atoms, and with the help of irreducible tensor theory, a general analytical theory of calculating the fine structure energy (including spin-orbit interaction, spin-other-orbit interaction and the spin-spin interaction) of many-electron aBased on the tensor expression of the fine-structure Hamiltonian for many-electron atoms, and with the help of irreducible tensor theory, a general analytical theory of calculating the fine structure energy (including spin-orbit interaction, spin-other-orbit interaction and the spin-spin interaction) of many-electron atoms has been established explicitly. The fine-structure energies of the ground state of carbon-like atoms from Z=6 to 8 have been calculated. The results are in close agreement with the experimental data..
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 321 (2008)
Theoretical calculations of photoionization of atomic nitrogen
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 330 (2008)
Accurate calculation of the differential cross-section of compton scattering with electron renormalized chain propagator contribution
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 335 (2008)
Collisional quantum
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Sha and co-workersreported the evidence for Collisional quantum interference (CQI) on rotational energytransfer in the CO A1Π(v=0)~e3∑-(v=1)system in collision withHe, Ne and other partners in 1995 and had measured the integral interference angles. Chenet al. Observed the COI in Na2(A1∑u+,v=8~B3π0u,v=14)system in colliSha and co-workersreported the evidence for Collisional quantum interference (CQI) on rotational energytransfer in the CO A1Π(v=0)~e3∑-(v=1)system in collision withHe, Ne and other partners in 1995 and had measured the integral interference angles. Chenet al. Observed the COI in Na2(A1∑u+,v=8~B3π0u,v=14)system in collision with Na(3s) experimentally andtheoretically, Sun et al measured the integral interference angles. But the differentialinterference angles are not measured much. In this paper, as a further theoretical studyof the collision-induced quantum interference on rotational energy transfer in anatom-diatom system, based on the first-Born approximation of time-dependent perturbationtheory, taking into account the anisotropic Lennard-Jones interaction potential and thelong-range interaction potential, the differential interference angles for singlet-tripletmixed states of Na2(A1∑u+,v=8~b3Π0u,v=14)system in collision with Na were calculted theoretically.The relationships of differential interference angle versus impact parameter includingcollision parameter, velocity, are obtained. This theoretical model is important tounderstand or perform the experiment in the molecular beam.lijian@163.com作者简介：马凤才.E-mail:fcma@lnu.edu.cn.通讯作者.
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 344 (2008)
DFT study on the structure and properties of Mg2Bn (n=4~9) clusters
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 351 (2008)
Application of density functional theory for the study of ammonia clusters from n=2 to 8
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 357 (2008)
Alignment property of O2 molecules drived by two-short-pulse laser
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 363 (2008)
Quantum effect of mesoscopic electron resonator under the eigenstate of ladder operator
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 369 (2008)
Multiple electromagnetically induced transparency in a five-level atomic system
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 375 (2008)
Atomic dipole squeezing in the system of the coherent states field Interacting with Entangled atoms in GHZ class states
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 380 (2008)
Study of quantum dynamics of the H+HF (v=3, j=0) reaction at low collision energy
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 387 (2008)
Approximate analytical solution of arbitrary l-waves bound states for Hulthen potentials
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 392 (2008)
Study on hydrogen emission spectrum ranging from 370nm to 1100nm through pulsed corona induced plasma
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 397 (2008)
Ab initio theoretic research of SiM (M=Au, Ag, Cu)
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 402 (2008)
Study of the factors affecting high-order harmonic generation efficiency from a one-dimensional model atom
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 407 (2008)
The Cooper-minimum structure in atomic photoionization cross sections
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 412 (2008)
Structures and potential energy function of ScH+ and ScH2+ molecule ions
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Density functional (B3PW91) method with relativistic effective core potential (RECP) has been used to optimize the structure of ScH+ and ScH2+ molecule ions, whose equilibrium nuclear distance, dissociation energies spectral constants and harmonic frequencies have been obtained. The Murrell-Sorbie potential energy funcDensity functional (B3PW91) method with relativistic effective core potential (RECP) has been used to optimize the structure of ScH+ and ScH2+ molecule ions, whose equilibrium nuclear distance, dissociation energies spectral constants and harmonic frequencies have been obtained. The Murrell-Sorbie potential energy function of ScH+ molecule ions has been derived to be fitted to ab initio data through the least square fitting, and the potential energy function of ScH2+ molecule ions is driven by many-body expansion theory. The potential energy surface precisely represents the equilibrium structure of ScH2+ (C2v) structure. The static state of reactive potential energy surface is also discussed according to the potential energy function contours, and the structure of the ScH2+ molecule ions has been also explained by the hybrid orbital theory.作者简介：冉鸣.E-mail:ranming2004@126.com.通讯作者.
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 417 (2008)
A study of Rydberg energy levels of Fe ΧⅥ ions in the weakest bound electron potential model
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 423 (2008)
Studying the structures of protonated ammonia clusters (NH3)nH+(n=1~8) with density functional theory
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 427 (2008)
1(n→π*), 1Ag-(π→π*) and 1Bu+(π→π*) excited state properties of 4H-pyran-4-thione
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The excited state properties of PT were theoretically studied with quantum chemical methods as well as 2D site and 3D cube representations. The theoretical results reveal that the 1(n→π*) and 1Ag-(π→π*) excited states are intramolecular charge transfer (ICT) excited states, while the 1Bu+(π→π*) excited state is the delThe excited state properties of PT were theoretically studied with quantum chemical methods as well as 2D site and 3D cube representations. The theoretical results reveal that the 1(n→π*) and 1Ag-(π→π*) excited states are intramolecular charge transfer (ICT) excited states, while the 1Bu+(π→π*) excited state is the delocalized excited state. The orientation and strengths of the transition dipole moments of them are interpreted with 3D transition density (TD), and the excited state characters of the ICT or localized excitation are investigated with the 3D charge difference densities (CDD). The electron-hole coherence, delocalization and exciton sizes are studied with 2D site representation.作者简介：马凤才.E-mail: fcma@lnu.edu.cn.通讯作者.
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 433 (2008)
Density functional theory study of structures and electronic properties of Mg-n and AlMgn-1(n=2~13) clusters
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 439 (2008)
Modeling of the transportation and radiation characteristic of neon in plasma
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 446 (2008)
Relativistic corrections to the ground state energies of the carbon-like atoms
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Based on the tensor expression for the Breit-Pauli Hamiltonian, and with the aid of irreducible tensor theory, the theory of relativistic corrections to the non-relativistic energies of many-electron atoms has been generalized to the case in which Racah wave functions are the linear combinations of multi-Slater wave fuBased on the tensor expression for the Breit-Pauli Hamiltonian, and with the aid of irreducible tensor theory, the theory of relativistic corrections to the non-relativistic energies of many-electron atoms has been generalized to the case in which Racah wave functions are the linear combinations of multi-Slater wave functions, analytic formulism for calculating the relativistic corrections, which include mass correction, one-and two-body Darwin correction and spin-spin contact interaction, has been derived, all the angular interactions and spin sums involved in the problem have been worked out explicitly by using irreducible theory. The theory is applied to the ground state of carbon-like atoms.作者简介：黄时中.E-mail: huangsz@mail.ahnu.edu.cn.通讯作者.
Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 451 (2008)
Accurate studies of the vibrational energies and dissociation energies of electronic states of NaRb molecule
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 457 (2008)
Quantum information transfer in the system of coherent-atoms interacting with coherent-cavity-field
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Journal of Atomic and Molecular Physics
- Publication Date: Mar. 09, 2020
- Vol. 25, Issue 2, 462 (2008)
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