Effect of External Electric Field of Excited State for HPuO

XIE An-dong; LUO Wen-lang; WU Dong-lan; RUAN Wen; ZHOU Ling-ling

doi:10.7538/yzk.2010.44.11.1287

Atomic Energy Science and Technology > 2010 > 44(11): 1287-1291. > DOI: 10.7538/yzk.2010.44.11.1287

XIE An-dong, LUO Wen-lang, WU Dong-lan, RUAN Wen, ZHOU Ling-ling. Effect of External Electric Field of Excited State for HPuO[J]. Atomic Energy Science and Technology, 2010, 44(11): 1287-1291. DOI: 10.7538/yzk.2010.44.11.1287

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Effect of External Electric Field of Excited State for HPuO

School of Mathematics and Physics, Jinggangshan University, Ji’an 343009, China

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Received Date: December 31, 1899
Revised Date: December 31, 1899

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Abstract

The ground state of HPuO under different electric fields ranging from －0.005 to 0.005 a.u. was optimized using density functional theory DFT/B3LYP with relativistic effective core potential (RECP) for Pu and 6-311+G* for O and H. The excitation energy was calculated under the same electric fields employing the time-dependent DFT method. The results show that the electronic state, total energy, molecular geometry, dipole moment and excitation energy are strongly dependent on the field strength of applied electric field. The dependence of the calculated excitation energy on the applied electric field strength is fitting well to the relationship proposed by Grozema. The spectra of the first five excited electrons of HPuO are in the regions of infrared-far infrared. The wavelength is in the range of 1 046.0-3 038.7 nm.
- HPuO,
- excited state,
- dipole electric field,
- time-dependent

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[1]	LARSON D T, HASCHKE J M. XPSAES characterization of plutonium oxides and oxide carbide: The existence of plutonium monoxide[J]. Inorg Chem, 1981, 20: 1 945-1 950.
[2]	ALMEIDA T, COX L E, WARD J W. Gas adsorption studies on Pu metal by photoemission spectroscopy[J]. Surf Sci, 1993, 287: 141-145.
[3]	STAKEBAKE J L, LARSON D T, HASCHKE J M. Characterization of the plutonium-water reaction Ⅱ: Formation of a binary oxide containing Pu(Ⅵ) article[J]. J Alloys Compd, 1993, 202: 251-261.
[4]	HASCHKE J M, RICHETTS T E. Adsorption of water on plutonium dioxide[J]. J Alloys Compd, 1997, 252: 148-156.
[5]	HASCHKE J M, OVERSBY V M. Plutonium chemistry: A synthesis of experimental data and a quantitative model for plutonium oxide solubility[J]. J Nuclear Materials, 2002, 305: 187-201.
[6]	MOREL J, BICKEL M, HILL C. Results of the international Pu-2000 exercise for plutonium isotopic composition measurements[J]. Apllied Radiation and Isotopes, 2004, 60: 607-614.
[7]	ROUSSEL D S. Experimental values for ²⁴¹Am and ^239+240Pu Kd’s in French agricultural soils[J]. Journal of Environmental Radioactivity, 2005, 79: 171-185.
[8]	WANG H Y, ZHU Z H, JIANG G. Potential energy function for the ground state X³Σ^－ and excited state ¹Σ⁺ of UO[J]. Molecular Physics, 2000, 13: 875-880.
[9]	MENG D Q, ZHU Z H, JIANG G. Geometrical configuration of Pu₄ and the Jahn Teller effect[J]. J Molec Struct, 2002, 610: 241-245.
[10]	LI Q, LIU Xiaoya, WANG Rong, et al. Study of analytic potential energy function and stability for PuOⁿ⁺ with density functional theory[J]. Chinese Physics, 2001, 10 (6): 501-505.
[11]	LI Q, ZHU Z H, WANG H Y, et al. Potential energy function for PuO²⁺, PuH²⁺ and PuN²⁺ ions[J].  J Molec Struct: Theochem, 2002, 578: 177-180.
[12]	高涛，王红艳，朱正和，等. PuO分子X⁵Σ^－的势能函数及热力学函数的量子力学计算[J]. 物理学报，1999，48(12)：2 222-2 227. GAO Tao, WANG Hongyan, ZHU Zhenghe, et al. Ab initio calculation of the potential energy function and thermodynamic functions for ground state (X⁵Σ^－) of PuO[J]. Acta Phys Sin, 1999, 48(12): 2 2222 227(in Chinese).
[13]	蒙大桥，蒋刚，朱正和，等. Pu₃体系的结构与势能函数[J]. 物理学报,2001,50(7):1 268-1 273. MENG Daqiao, JIANG Gang, ZHU Zhenghe, et al. Structures and potential energy functions of Pu₃ molecule[J]. Acta Phys Sin, 2001, 50(7): 1 268-1 273(in Chinese).
[14]	罗德礼，孙颖，朱正和，等. UH和UH₂分子的结构与势能函数[J]. 物理学报,2001,50(10):1 896-1 901. LUO Deli, SUN Ying, ZHU Zhenghe, et al. Structure and potential energy function investigation on UH and UH₂ molecules[J]. Acta Phys Sin, 2001, 50(10): 1 896-1 901(in Chinese).
[15]	李权，王红艳，蒋刚，等. PuX⁺(X=O，H，N，C)分子离子的势能函数[J]. 物理化学学报，2001，17(7)：622-625. LI Quan, WANG Hongyan, JIANG Gang, et al. Structure and potential energy function of PuX⁺(X=O, H, N, C)[J]. Acta PhysicoChimica Sinica, 2001, 17(7): 622-625(in Chinese).
[16]	薛卫东，王红艳，朱正和，等. CUO分子结构与势能函数[J]. 物理学报，2002，51(11)：2 480-2 484. XUE Weidong, WANG Hongyan, ZHU Zhenghe, et al. The structure and potential energy function of CUO [J]. Acta Phys Sin, 2002, 51(11): 2 480-2 484(in Chinese).
[17]	HAY P J, MARTIN R L. Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree-Fock and density functional methods: UF₆, NpF₆, and PuF₆[J]. J Chem Phys, 1998, 109: 3 875-3 881.
[18]	GROZEMA F C, TELESCA R, JOUKMAN H T. Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory[J]. J Chem Phys, 2001, 115: 10 014-10 021.
[19]	KJEELLBERG P, ZHI H, TONU P. Bacteriochlorophyll in electric field[J]. J Phys Chem B, 2003, 107: 13 737-13 742.
[20]	STEFAN G. Density functional calculations with configuration interaction for the excited states of molecules[J]. Chem Phys Lett, 1996, 259: 128-137.
[21]	CRAMER C J. Essentials of computational chemistry[M]. England: Wiley, 2002: 441.
[22]	陈晓军，罗顺忠，蒋树斌，等. 外场下二甲基硅酮双自由基的从头计算研究[J]. 原子与分子物理学报，2004，21(2)：203-209. CHEN Xiaojun, LUO Shunzhong, JIANG Shubing, et al. Ab initio study of the Si(CH₃)₂O double free radical under external electric field[J]. J Atom Mol Phys, 2004, 21(2): 203-209(in Chinese).
[23]	FRISCH M J, TRUCKS G W, SCHEGEL H B. Gaussian03, Revision B 03[M]. Pittsburgh P A: Gaussian Inc., 2003.
[24]	刘华蓉，葛学武，倪永红，等. 水溶液中金属团簇的脉冲辐解研究进展[J]. 化学物理学报，2001，14(1)：1-18

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