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Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N_(2.molecule

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Science china(physics,Mechanics & Astronomy) 2005年第4期48卷 385-398页

作者： REN Weiyi1,2. SUN Weiguo1, HOU Shilin3.& FENG Hao4 1. Institute of physics, College of Chemical Engineering,{2., chengdu 610065,{3. 2. Institute of Theoretical physics, Xihua Normal university, Nanchong 63.002.{3. 3. Department of physics,{3. Oceanography university, Qingdao 2.6003.{3. 4. College of physics,{2., chengdu 610065,{3. Institute of physics College of Chemical Engineering Sichuan University Chengdu China Institute of Theoretical physics Xihua Normal University Nanchong China Department of physics China Oceanography University Qingdao China College of physics Sichuan University Chengdu China

It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N2.molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

关键词： vibrational energy, dissociation energy, nitrogen molecule, algebraic method.

Studies on the analytical potential energy function of diatomic molecular ion XY^+ using variational method

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Science china(physics,Mechanics & Astronomy) 2004年第2期47卷 154-164页

作者： LIU Guoyue1,3. SUN Weiguo1,2.& FENG Hao1 1. Institute of physics,{2., chengdu 610065,{3. 2. College of Chemical Engineering,{2., chengdu 610065,{3. 3. Mianyang Teacher抯 College, Mianyang 62.000,{3. Correspondence should be addressed to Sun Weiguo (e-mail: weiguosun@*** or guoyueliu@ ***) Institute of physics Sichuan University Chengdu China Mianyang Teacher's College Mianyang China College of Chemical Engineering Sichuan University Chengdu China

A new analytical potential energy function for diatomic molecular ion XY+ is proposed based on the energy consistent method (ECM). The Coulomb potential included in the new ionic potential contains multipole corrections, converges quickly and is variationally, changeable. The new potential and the ECM are applied to variationally studying the potential energies of eight electronic states of several diatomic molecular ions: the A2. state of CO+, the X2. g + state of Li 2.+ , the X2. g + state of He 2.+ , the 12.u state of Na 2.+ , the A2.u state of N 2.+ , the X1∑+ state of KrH+, the X2.+ state of SiO+ and the A2. state of SO+ ion. The present results agree excellently with the experiment-based Rydberg-Klein-Rees (RKR) potentials, and are superior to the commonly used Huxley-Murrell-Sorbie (HMS) analytical potentials, and are better in some cases than some quantum mechanicalab initio potentials in the ionic asymptotic and dissociation regions.

关键词： potential energy, diatomic ion, electronic state, variational method.

Theoretical study of aging effects on LaNi_(5) tritium storage

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Science china(physics,Mechanics & Astronomy) 2005年第6期48卷 676-686页

作者： PING Feilin1,2. JIANG Gang1, ZHANG Lin2.& ZHU Zhenghe1 1. Institute of atomic and molecular {2.,{3., chengdu 610065, china 2. Research Center of Laser Fusion, Mianyang 62.900, china Institute of atomic and molecular {2. Sichuan University Chengdu China Research Center of Laser Fusion Miangyang China

The electronic structure and energy of La2.i10H12.and La2.i10H11He (He is at tetrahedral, octahedral or twelve-face polyhedral interstitials) double cells have been calculated using the density functional theory. Their equilibrium structure, energy bands, electronic density of states (DOS) and X-ray diffraction are presented and discussed. The results indicate the helium-3.produced due to the decay of tritium is most possibly sited at twelve-face polyhedral and octahedral interstices and changes the thermodynamic properties of LaNi5 tritide system. The changes due to aging such as the reduction in the isotherm plateau pressure, increase of the isotherm plateau slope, and appearance of deeply trapped hydrogen are caused not only by the lattice expansion, but also by modification of the electronic structure due to the presence of He.

关键词： LaNi5 alloy, density functional theory, electronic structure, aging.

Peculiar dynamical properties of plutonium hydrides

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Progress in Natural Science:Materials International 2006年第3期16卷 248-254页

作者： MENG Daqiao, ZHU Zhenghe, LUO Deli and JIANG Gang (Institute of atomic and molecular {2.,{3., chengdu 610065, china National Key Laboratory of Surface {2. and Chemistry, Mianyang 62.907, china) Institute of atomic and molecular {2. Sichuan University Chengdu 610065 China National Key Laboratory of Surface physics and Chemistry Mianyang 621907 China

In the present work, the structure and spectra of PuH and PuH2.are defined by B3.YP/SDD method, from which the analytic potential energy function of PuH2.is derived. The analysis of quasi-classical molecular reaction dynamics is performed to study the state-state process of Pu(7Fg) + H2.X1∑g+). It is found that the reaction Pu(7Fg)+H2.X1∑g+)→PuH2.X7B1) has no threshold. The simultaneous hydrogenation process of plutonium with the main product of PuH2.is theoretically proved for the first time.

关键词： hydrogenation reaction of plutonium molecular dynamics density functional theory.

A first-principles investigation into the hydrogen bond interaction in β-HMX

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Science china(physics,Mechanics & Astronomy) 2010年第6期53卷 1080-1085页

作者： CHEN Fang 1 ,ZHANG Hong 1,2.ZHAO Feng 3.,MENG ChuanMin 3.& CHENG XinLu 1 1 Institute of {2. and molecular physics,{3. university,chengdu 610065,china 2.School of Physical Science and Technology,{3. university,chengdu 610065,china 3.Laboratory for Shock Wave and Detonation physics Research,Southwest Institute of Fluid physics,china Academy of Engineering physics,Mianyang 62.900,china Institute of atomic and molecular {2. Sichuan University Chengdu China School of Physical Science and Technology Sichuan University Chengdu China Laboratory for Shock Wave and Detonation physics Research Southwest Institute of Fluid Physics China Academy of Engineering Physics Mianyang China

A theoretical study of structural and electronic properties of β-HMX crystal is performed using density-functional theory(DFT). The total density of states(TDOS) is presented. The atomic orbit projected density of state(PDOS) from the p-type orbit of C,N,O and the s-type orbit of H is discussed. The study by analyzing the PDOS shows that the structure of β-HMX crystal possesses C-H···O intra- and inter-molecular hydrogen-bonding. There exists a hydrogen bonding between H5 -1s and O12.-2. orbits,between H19 -1s and O2. -2. orbits of intra molecules,and between H19 -1s and O2. -2. orbits of inter molecules. The Mulliken population analysis is also made.

关键词： structural property hydrogen bond β-HMX population analysis

Consecutive reversible ionization-recombination reactions and ionic charge state distribution of Au plasma

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Science china(physics,Mechanics & Astronomy) 2005年第5期48卷 575-584页

作者： ZHU Zhiyan1, ZHU Zhenghe1, TANG Changhuan1, TANG Yongjian2.& GAO Tao1 1. Institute of atomic and molecular {2.,{3., chengdu 610065, china 2. china Academy of Engineering {2., Mianyang 62.900, china Institute of atomic and molecular {2. Sichuan University Chengdu China china Academy of Engineering physics Mianyang China

The present work proposes kinetics of ionization-recombination to study the charge state distribution of Au plasma. The first step is to calculate the average lifetime, energy level structure, degeneracy and partition function of Au48+―Au52. by relativistic quantum mechanics, and next to compute the equilibrium constant and the second-order recombination rate constant by statistical thermodynamics. Based on these data, the differential equations of consecutive reversible ionization-recombination reactions are solved from which the charge state distribution and its average charge are derived. Finally, the influence of electron temperature and density on average charge is given in this paper. It is called the first-principle theory, for no experimental data are needed.

关键词： Au plasma, ionization-recombination dynamics, ionic charge state distribution, average charge.

The crystal change and "excess heat" produced by long time electrolysis of heavy water with titanium cathode

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原子与分子物理学报 2003年第1期20卷 69-74页

作者： SUN Yue, ZHANG Qing-fu, GOU Qing-quan (Institute of atomic and molecular {2.,{3., chengdu 610065, china) Institute of atomic and molecular {2. Sichuan University Chengdu 610065

According to the theory given in the paper , the long time electrolysis experiment with titanium cathode in heavy water (D 2.) were done for many times by using the open-loop multi-parameters electrolysis calorimetry system, which is established by us. The specialty is that the cathode is titanium rod and the anode is platinum wire. The early experiment result is still repeated in our recent experiment. The obvious "excess heat" phenomenon can take place only when the electrolysis last more than ten days and amount of "excess heat" increased with the electrolysis time. The "excess heat" can also be obtained from the "boiling to dry" experiment. In the recent experiment, we obtain the results that the amount of "excess heat" is about 3.6 times the input energy, the "excess heat" power is 76.5 W, and the "excess heat" power density is 12..7 W/cm 3. After the electrolysis, the crystal structure of the Ti cathode was measured with x-ray diffraction apparatus. We found that the crystal structure of Ti cathode was changed to face-centered cubic structure of TiD 2.from its hexagonal structure. This result is in agreement with the Gou’s theory mentioned in reference .

关键词：重水电解实验热力学物态变化晶体结构热量测定原子核物理聚变

Photoionization Cross Section and Resonance Structure of Mn+

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Communications in Theoretical physics 2006年第5期45卷 911-913页

作者： LU Peng-Fei,~1 LIU Jin-Chao,~2.and YANG Xiang-Dong~2.~1 School of Science, Beijing university of Posts and Telecommunication, Beijing 100876, china ~2.Institute of {2. and {3. physics, sichuan university, chengdu 610065, china School of Science Beijing University of Posts and Telecommunication Beijing 100876 China Institute of atomic and molecular {2. Sichuan University Chengdu 610065 China

A photoionization cross section calculation of Mn;is performed in the formalism of many-body perturbation theory for photon energies ranging from 48 eV to 56 eV. We consider excitations from the 3., 3., and 4s subshells. The effects of the strong 3.→3. and 3.→4s transitions are included as resonant contributions to the total cross sections. Good agreement with experiment is found.

关键词： many-body perturbation theory effective single-particle potential generalized resonance method

Accurate studies on dissociation energies of diatomic molecules

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Science china(physics,Mechanics & Astronomy) 2007年第5期50卷 611-621页

作者： SUN WeiGuo1, FAN QunChao1 & REN WeiYi1,2.1 Institute of physics, sichuan university,{2.,{3. 2.Institute of Theoretical physics, Xihua Normal university, Nanchong 63.002.{3. Institute of physics Sichuan University Chengdu China Institute of Theoretical physics Xihua Normal University Nanchong China

The molecular dissociation energies of some electronic states of hydride and N2.molecules were studied using a parameter-free analytical formula suggested in this study and the algebraic method (AM) proposed recently. The results show that the accurate AM dissociation energies DeAM agree excellently with experimental dissociation energies Deexpt, and that the dissociation energy of an electronic state such as the 2.1}g state of 7Li2.whose experimental value is not available can be predicted using the new formula.

关键词： algebraic method, diatomic molecule, vibrational energy, dissociation energy