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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, sichuan university,{3., China 2. institute of Theoretical physics, Xihua Normal university, Nanchong 63.002, China 3. Department of physics, China Oceanography university, Qingdao 266003. China 4. College of physics, sichuan university,{3., China 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.

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 atomic and molecular {3.,sichuan university,chengdu 610065,China 2 School of Physical Science and Technology,sichuan university,chengdu 610065,China 3.Laboratory for Shock Wave and Detonation {3. Research,Southwest institute of Fluid {3.,China Academy of Engineering {3.,Mianyang 621900,China institute of atomic and molecular {3. 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 -2p orbits,between H19 -1s and O28 -2p orbits of intra molecules,and between H19 -1s and O24 -2p orbits of inter molecules. The Mulliken population analysis is also made.

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

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, sichuan university,{3., China 2. College of Chemical Engineering, sichuan university,{3., China 3. Mianyang Teacher抯 College, Mianyang 621000, China 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 A2π 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 A2π 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.

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 {3., sichuan university, chengdu 610065, China National Key Laboratory of Surface {3. and Chemistry, Mianyang 621907, China) institute of atomic and molecular {3. 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.

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 {3., sichuan university, chengdu 610065, China) institute of atomic and molecular {3. Sichuan University Chengdu 610065

According to the theory given in the paper , the long time electrolysis experiment with titanium cathode in heavy water (D 2O) 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 121.7 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

The forbidden transitions for magnesium isoelectronic sequences

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原子与分子物理学报 2001年第3期18卷 317-324页

作者： YI You-gen 1,2,3., ZHU Zheng-he 2,TANG Yong-jian 3.ZHENG Zhi-jian 3.(1.Department of physics, Xiangtan Normal College,Xiangtan 411201 2.institute of atomic and {3. physics, sichuan university, chengdu 610065 3.Southwestern Institu 湘潭师范学院湖南湘潭 411201 四川大学四川成都 610065 中国工程物理研究院西南核物理与化学所四川成都 610003

Using the full relativistic quantum mechanics (GRASP2), we have calculated systematically the 3. 2- 3. 1 and 3. 1- 3. 0 magnetic dipole M1 energy level separations, transition probabilities and oscillator strengths in the 3.3. configuration of the magnesium sequences. The two configurations 3.3. and 3.3. are used. Breit and QED effects are treated as high-order perturbations. Excellent comparison is obtained throughout the range of atomic number Z, and the inclusion of the 3.3. configuration gives results which are in good agreements with recent experimental and reference data.

关键词：镁原子禁戒跃迁等电子数序

Energy Levels of Highly Ionized Ar XIV

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Communications in Theoretical physics 2006年第10期 723-726页

作者： CHENG Zhang, LI Ping,~* and DENG Xiao-Hui institute of atomic and molecular {3., sichuan university, chengdu 610065, China

With the Breit interaction and quantum electrodynamics corrections considered, relativistic configuration interaction calculations have been carried out in the extended optimal level scheme using multi-configuration Dirac-Fock wave functions on the 204 energy levels and electric dipole transitions of Ar ⅪⅤ. The results of electric dipole transitions are in good agreement with experiments. Among the energy levels calculated, the lowest 125 levels are in good agreement with available experimental and other theoretical ones, and the other 79 levels are new ones obtained by the present work. This wide range of atomic energy levels is useful in astrophysics and plasma physics.

关键词： Ar XIV energy level MCDF RCI