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211.
用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VOn±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:4Σ(VO2-), 3Σ(VO-), 4Σ(VO), 3Σ(VO+)和2Σ(VO2+). 其中VO2-和VO2+的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO2-和VO2+分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响.
关键词:
分子离子
密度泛函理论
势能函数
能级 相似文献
212.
E. Nir Ch. Plützer K. Kleinermanns M. de Vries 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,20(3):317-329
The vibronic spectra of laser desorbed and jet cooled guanine (G) adenine (A), and cytosine (C) consist of bands from four,
two and two major tautomers respectively, as revealed by UV-UV and IR-UV double resonance spectroscopy. The vibronic spectrum
of adenine around 277 nm consists of weak nπ* and strong ππ* transitions, based on IR-UV and deuteration experiments. Precise ionization potentials of G and A were determined with 2-color,
2-photon ionization. We also measured vibronic and IR spectra of several base pairs. GC exhibits a HNH ... OH/NH ... N/C=O ... HNH bonding similar to the Watson-Crick GC base pair but with C as enol tautomer. One GG isomer exhibits non-symmetric hydrogen
bonding with HNH ... N/NH ... N/C=O ... HNH interactions. A second observed GG isomer has a symmetrical hydrogen bond arrangement with C=O ... NH/NH ... O=C bonding. Two CC isomers were observed with symmetrical C=O ... NH/NH ... O=C bonding and nonsymmetrical C=O ... HNH/NH ... N interaction, respectively. Guanosine (Gs), 2-DeoxyGs und 3-DeoxyGs each exhibit only one isomer in the investigated wavelength
range around 290 nm with a strong intramolecular sugar(5-OH) ... enolguanine(3-N) hydrogen bond.
Received 16 June 2002 / Received in final form 15 July 2002 Published online 13 September 2002 相似文献
213.
214.
Nobuaki Kanamaru 《Journal of luminescence》2002,96(1):5-35
Time-resolved fluorescence spectra of a title molecule (with benzene and aliphatic amine parts) in various media, after excitation by several lasers were observed to complement the previous work by conventional spectroscopy [N. Kanamaru, J. Tanaka, J. Phys. Chem. 95 (1991) 6441]. Though complex with many new features, the results were roughly consistent with the previous ones. The significant conclusions are as follows: (1) The emission to be ascribed to the amine (N) part, with more than one component (of nN and aN types) is observed not only for the acetonitrile solution (as previously reported) but also for all the other media. (2) Contrary to the case of a nonpolar hexane solution, both of N fluorescences in the other media reveal unusually long-lived decay components. This can be interpreted by assuming the so-called charge-transfer-to-solvent (CTTS) state that is nonfluorescent and lies just below the fluorescent state. (3) This observation in the protic media can also be taken as another evidence of the peculiar hydrogen bonding between this amine and the protic solvent molecules [N. Kanamaru, J. Tanaka, J. Phys. Chem. 95 (1991) 6441]. (4) Thus, the unexpectedly large quantum yields of N fluorescences in the polar media are now interpreted as arising due to the slow S1N→(CTTS)→S0 internal conversions. 相似文献
215.
荧光光谱法研究蛋白质构象的电磁-温度协同效应 总被引:1,自引:1,他引:0
长期以来电磁生物效应受到人们普遍关注,近年来从各个角度进行了相关研究。电磁-温度协同效应是当前的热点。本研究通过电磁场及温度协同对蛋白质影响的研究,发现蛋白质在电磁场作用下的不可逆变性,而且这种变性也遵循Arrhenius规律,并进一步得出电磁-温度协同作用的蛋白质变性模型。本文从分子反应动力学的角度解释了电磁-温度协同效应,并对非热效应作了一定的探讨。 相似文献
216.
217.
由Q-Nd:YAG脉冲激光(波长1.06μm,脉宽10 ns)烧蚀Al靶产生等离子体.观测了在低气压和直流电场条件下的Al等离子体发射光谱.研究了激光功率密度和直流电场对各谱线强度的影响,分析了谱线半高全宽与外加电压,等离子体电子温度与激光能量的变化规律.结果表明,直流电场对铝原子谱线强度有显著的增强,铝原子谱线的半高全宽与直流电场的外加电压基本上呈线性关系. 相似文献
218.
Hui-Ling Li De-Jiang Qi Qing-Quan Jiang Shu-Zheng Yang 《International Journal of Theoretical Physics》2006,45(12):2428-2436
An extension of the Parikh-Wilczek's semi-classical quantum tunneling method, the tunneling radiation of the charged particle from a torus-like black hole is investigated. Difference from the uncharged mass-less particle, the geodesics of the charged massive particle tunneling from the black hole is not light-like, but determined by the phase velocity. The derived result shows that the tunneling rate depends on the emitted particle's energy and electric charge, and takes the same functional form as uncharged particle. It proves also that the exact emission spectrum is not strictly pure thermal, but is consistent with the underlying unitary theory.
PACS Numbers: 04.70.Dy, 97.60.Lf, 05.30.Ch. 相似文献
219.
Chen-Cheng Sun Shih-Chin Lee Yaw-Shyan Fu Yu-Hwe Lee 《Applied Surface Science》2006,252(23):8295-8300
CrNx thin films have attracted much attention for semiconductor IC packaging molding dies and forming tools due to their excellent hardness, thermal stability and non-sticking properties (low surface free energy). However, few data has been published on the surface free energy (SFE) of CrNx films at temperatures in the range 20-170 °C. In this study CrNx thin films with CrN, Cr(N), Cr2N (and mixture of these phases) were prepared using closed field unbalanced magnetron sputtering at a wide range of Cr+2 emission intensity. The contact angles of water, di-iodomethane and ethylene glycol on the coated surfaces were measured at temperatures in the range 20-170 °C using a Dataphysics OCA-20 contact angle analyzer. The surface free energy of the CrNx films and their components (e.g., dispersion, polar) were calculated using the Owens-Wendt geometric mean approach. The influences of CrNx film surface roughness and microstructure on the surface free energy were investigated by atomic force microscopy (AFM) and X-ray diffraction (XRD), respectively. The experimental results showed that the lowest total SFE was obtained corresponding to CrN at temperature in 20 °C. This is lower than that of Cr(N), Cr2N (and mixture of these phases). The total SFE, dispersive SFE and polar SFE of CrNx films decreased with increasing surface temperature. The film roughness has an obvious effect on the SFE and there is tendency for the SFE to increase with increasing film surface roughness. 相似文献
220.
The He1 photoelectron (PE) spectra of both 2(5H) furanone and itstrans-chair-dimeric-compound (t-c-DFN) are reported. The assignment of the PES bands is made on the basis of band shapes, the PES results of the molecules
which have the similar atomic groups, and the restricted Hartree-Fock (RHF) calculations for the molecules studied. From the
results of both PES experimental and theoretical calculations, it is proved that the ionization potential (IPS) of the HOMO
for the dimeric-compound is lower than that of the HOMO for the monomer. And the total energy computed for thet-c-DFN is the lowest in the four possible configurations of dimeric-compounds of 2(5H) furanone. Therefore the synthesis oft-c-DFN is also the easiest.
Project supported by the National Natural Science Foundation of China. 相似文献