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Home > Papers > Atom-Molecule-Physics

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	1. State-to-state quantum dynamics of the N(4S)+H2(X1∑+)→NH(X3∑-)+H reaction and its reaction mechanism analysis
	Zhang Jing,Gao Shoubao,Wu Hui,Meng Qingtian
	Physics 13 April 2015
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	Abstract:Quantum state-to-state dynamics of the reaction is reported on an accurate novel potential energy surface constructed by Zhai et al.(J. Chem. Phys. 135, 104314(2011)). The time-dependent wave packet method, which is implemented on graphics processing units, has been used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattering, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanism exist in the case of high collision energies.
	TO cite this article:Zhang Jing,Gao Shoubao,Wu Hui, et al. State-to-state quantum dynamics of the N(4S)+H2(X1∑+)→NH(X3∑-)+H reaction and its reaction mechanism analysis[OL].[13 April 2015] http://en.paper.edu.cn/en_releasepaper/content/4638939


	2. Theoretical calculations of energies, and radiative rates for parity-forbidden transitions within the 4f3 configuration in La-like ions Pr2+ and Nd3+
	Mao Aijie,Lihui,Kuang Xiaoyu
	Physics 06 January 2015
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	Abstract:The observed 4f3 energy levels of La isoelectronic sequence ions Pr2+ and Nd3+ were analyzed using a standard f-shell free-ion Hamiltonian. The root mean square (rms) deviation of 13.54 cm-1, 6.17 cm-1 between calculated and observed energies were obtained from the fit of 16 free-ion parameters to 38 levels for Pr2+, and to the complete set of 41 levels for Nd3+, respectively. Then, the fitted values of free-ion parameters were used to compute wavelengths, oscillator strengths, and transition rates for the forbidden magnetic dipole and electric quadrupole transitions between the 4f3 levels in Pr2+ and Nd3+ La-like ions. Detailed comparisons with other available theoretical data are also reported and discussed in this work.
	TO cite this article:Mao Aijie,Lihui,Kuang Xiaoyu. Theoretical calculations of energies, and radiative rates for parity-forbidden transitions within the 4f3 configuration in La-like ions Pr2+ and Nd3+[OL].[ 6 January 2015] http://en.paper.edu.cn/en_releasepaper/content/4626961

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	3. Theoretical study of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1-8, μ = 0, ±1)
	Mao Aijie,Ju Meng,Kuang Xiaoyu,Lu Cheng
	Physics 05 January 2015
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	Abstract:The structural properties of neutral and charged (FeO)nμ (n=1-8, μ=0, ±1) clusters have been studied using an unbiased CALYPSO structure searching method. firstly, an unbiased search relying on several structurally different initial clusters has been undertaken. Secondly, geometry optimization by means of density-functional theory with the Perdew and Wang (PW91) exchange-correlation functional is carried out to determine the relative stability of various candidates for low-lying neutral, anionic and cationic iron oxide clusters obtained from the unconstrained search. It is shown that the mostly equilibrium geometries of iron oxide clusters are represent near planar structures for n≤3. No significant structural differences are observed between the neutral and charged iron oxide clusters beyond size n=6. The relative stabilities of (FeO)nμ clusters for the ground-state structures are analyzed on the basis of binding energies and HOMO-LUMO gaps. Our theoretical results confirm that the binding energies of neutral and anionic (FeO)n0/- tend to increase with cluster size. Cationic (FeO)n+ exhibit a slight downward trend. It is worth noticing that (FeO)5, (FeO)4-/+ are the most stable geometries for (FeO)nμ (n=1-8, μ=0, ±1) clusters. Last, an evident local oscillation of magnetic behavior is present in the most stable (FeO)nμ (n=1-8, μ=0, ±1) clusters, and the origin of this magnetic phenomenon is analyzed in detail.
	TO cite this article:Mao Aijie,Ju Meng,Kuang Xiaoyu, et al. Theoretical study of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1-8, μ = 0, ±1)[OL].[ 5 January 2015] http://en.paper.edu.cn/en_releasepaper/content/4626784


	4. Electronic Structure and Photocatalytic Properties of AgI/TiO2 Composite: A First-Principles Study
	Jing Tao,Ma Xiangchao,Dai Ying
	Physics 17 November 2014
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	Abstract:The electronic structural and related photocatalytic properties of AgI /TiO2 composite are studied based on ?rst-principles density functional theory (DFT). Our results show that the AgI cluster states above the valence band maxium result in large elective gap narrowing of anatase TiO2 and the band gap of the composite depends on the interfacial structure of AgI cluster and TiO2 (001) surface. Further study demonstrates that the band gap decrease compared with TiO2 can be attributed to the structural distortions of the interface as well as to the strong interactions between the surface and clusters. More importantly, the calculated electronic structure indicates that the edges of valence band and conduction band are contributed by atoms of different sides of the composite interface, which favors the spatial separation of photogenerated carriers. This character can suppress the photogenerated carriers recombination and prevent the reduction of silver cations, which leads to the high photocatalytic activity and photostability of AgI/TiO2 composite observed in experiment.
	TO cite this article:Jing Tao,Ma Xiangchao,Dai Ying. Electronic Structure and Photocatalytic Properties of AgI/TiO2 Composite: A First-Principles Study[OL].[17 November 2014] http://en.paper.edu.cn/en_releasepaper/content/4617987


	5. Fast high-resolution J-resolved correlation spectroscopy in inhomogeneous fields
	CHEN Hao,ZHANG Zhiyong,CAI Shuhui,CHEN Zhong
	Physics 25 October 2014
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	Abstract:Multi-dimensional NMR spectroscopy alleviates the jam or even overlaps of peaks in one-dimensional spectra of complicated samples, extending the application of NMR spectroscopy. However, the acquisition of high-resolution NMR spectra relies on high homogeneity of magnetic field, which is difficult to achieve in many cases. In this study, we present a fast NMR approach for acquiring high-resolution 3D spectrum in inhomogeneous fields via intermolecular zero-quantum coherence and spatial encoding technique, providing J-resolved spectrum and correlation spectrum information simultaneously within the acquisition time scale for a conventional two-dimensional spectrum.
	TO cite this article:CHEN Hao,ZHANG Zhiyong,CAI Shuhui, et al. Fast high-resolution J-resolved correlation spectroscopy in inhomogeneous fields[OL].[25 October 2014] http://en.paper.edu.cn/en_releasepaper/content/4615284


	6. Hadamard-encoded high-resolution NMR spectroscopy via intermolecular single-quantum coherences
	KE Hanping,CAI Honghao,CAI Shuhui,CHEN Hao,LIN Yanqin,CHEN Zhong
	Physics 07 October 2014
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	Abstract:NMR spectroscopy plays an important role in metabolite studies because it can provide atomic level information critical for understanding biological systems. Nevertheless, NMR investigations on biological tissues are hampered by the magnetic field inhomogeneities originating from variations in macroscopic magnetic susceptibility, which lead to broad spectral lines and subsequently obscure metabolite signals. A new pulse sequence based on intermolecular single-quantum coherences was proposed to obtain one-dimensional high-resolution NMR spectra in inhomogeneous magnetic fields via Hadamard encoding. The new method can provide resolution-improved spectra directly through one-dimensional acquisition within a relatively short acquisition time. Theoretical derivation was performed and the conclusion was tested by solution samples in purposely de-shimmed magnetic fields and pig brain tissue sample. The experimental results show that this sequence can yield useful structural information, even when the field inhomogeneity is sufficiently severe to erase almost all spectral information with conventional one-dimensional single-quantum coherence techniques. Moreover, good solvent suppression efficiency can be achieved by this sequence. This sequence may provide a promising way for high-resolution NMR spectroscopy of biological tissue.
	TO cite this article:KE Hanping,CAI Honghao,CAI Shuhui, et al. Hadamard-encoded high-resolution NMR spectroscopy via intermolecular single-quantum coherences[OL].[ 7 October 2014] http://en.paper.edu.cn/en_releasepaper/content/4612484


	7. BCS-BEC crossover and quantum phase transition in an ultracold Fermi gas under spin-orbit coupling
	WU Fan,ZHANG Ren,DENG Tianshu,ZHANG Wei,YI　Wei,GUO Guangcan
	Physics 23 March 2014
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	Abstract:In this work, we study the BCS-BEC crossover and quantum phase transitions in a Fermi gas under Rashba spin-orbit coupling close to a Feshbach resonance. By adopting a two-channel model, we take into account of the closed channel molecules, and show that combined with spin-orbit coupling, a finite background scattering in the open channel can lead to two branches of solution for both the two-body and the many-body ground states. The branching of the two-body bound state solutions originate from the avoided crossing between bound states from the open and the closed channels, respectively. Unlike the case without spin-orbit coupling, we identify a quantum phase transition in the upper branch regardless of the sign of the background scattering length. For systems with negative background scattering length in particular, we show that the bound state in the open channel, and hence the quantum phase transition in the upper branch, are induced by spin-orbit coupling. ?????
	TO cite this article:WU Fan,ZHANG Ren,DENG Tianshu, et al. BCS-BEC crossover and quantum phase transition in an ultracold Fermi gas under spin-orbit coupling[OL].[23 March 2014] http://en.paper.edu.cn/en_releasepaper/content/4591065


	8. Quantum-orbit analysis for time-resolved photoelectron interferences in above-threshold ionization
	LU Peixiang,CHEN Liangyuan,LAN Pengfei,ZHOU Yueming,HUANG Cheng
	Physics 21 February 2014
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	Abstract:We perform a quantum-orbit analysis for different types of photoelectron interferences in above-threshold ionization (ATI). These interferences include the interference between the direct electrons, the interference between the direct and forward scattered electrons and the interference between the direct and backward scattered electrons. The quantum orbits responsible for these interferences are identified and the corresponding interference structures are obtained. This will provide insight into the complex structures in the photoelectron momentum distribution experimentally obtained.
	TO cite this article:LU Peixiang,CHEN Liangyuan,LAN Pengfei, et al. Quantum-orbit analysis for time-resolved photoelectron interferences in above-threshold ionization[OL].[21 February 2014] http://en.paper.edu.cn/en_releasepaper/content/4586594


	9. The hydrogen molecular ion in non-aligned magnetic fields
	Song Xuanyu,Li Cun,Wang Xiaofeng,Qiao Haoxue
	Physics 24 January 2014
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	Abstract:Using the gauge-invariant Gaussian atomic orbitals, the lowest ungerade state (1u state) of the hydrogen molecular ion in a non-aligned magnetic field is studied. The minimums of the potential energies at different orientations are calculated at field strengths from 2.3510^8G to 2.3510^11G. Compared with the results obtained using the general Gaussian atomic orbitals, the accuracy of the potential energy at corresponding equilibrium distance has been improved with a smaller basis set.
	TO cite this article:Song Xuanyu,Li Cun,Wang Xiaofeng, et al. The hydrogen molecular ion in non-aligned magnetic fields[OL].[24 January 2014] http://en.paper.edu.cn/en_releasepaper/content/4583949


	10. Time-dependent approach to the double-channel dissociation of NaCs molecule induced by pulsed lasers
	ZHANG Caixia,NIU Yuquan,MENG Qingtian
	Physics 17 January 2014
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	Abstract:We investigated the dynamics of the double-channel dissociation of NaCs molecule using the time-dependent wave packet method and the "split operator-Fourier transform" wave packet propagation scheme. At given wavelength and intensity of laser pulse, the population of each state changing with time is given. The photo-absorption spectra and kinetic-energy distribution of the dissociation fragments, which exhibit vibration-level structure and dispersion of the wave packet, respectively, are also obtained. The results show that with increasing the laser intensity, one can find not only the band center shift of the photo-absorption spectrum, but also the change of the fragment energy. The appearance of the diffusive band in the photo-absorption spectrum and the multiple peaks in the kinetic-energy spectrum can be attributed to the effects of the pre-dissociation limit and the external field.
	TO cite this article:ZHANG Caixia,NIU Yuquan,MENG Qingtian. Time-dependent approach to the double-channel dissociation of NaCs molecule induced by pulsed lasers[OL].[17 January 2014] http://en.paper.edu.cn/en_releasepaper/content/4582878

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