外电场作用下TiO光激发特性研究

徐国亮; 夏要争; 刘雪峰; 张现周; 刘玉芳

doi:10.7498/aps.59.7762

摘要

利用密度泛函BLYP方法优化得到了TiO分子的稳定构型,并计算了TiO分子基态在外场作用下前线轨道变化情况,然后利用杂化组态相互作用CIS-DFT方法,比较了TiO分子在外电场下的激发特性.结果表明,在一定的电场范围内,随着电场的增大,α轨道的最高占据轨道与最低空轨道能隙逐渐变小,β轨道能隙逐渐变大,同时可跃迁的低激发态跃迁波长随电场的增大而变长,高激发态波长变化相对复杂,且基态跃迁至激发态的耦合强度随外电场的增大而加强.

关键词:

TiO /
激发态 /
外电场

Abstract

The present paper is devoted to the calculating of transition wavelengths, oscillator strength, Einstein An0 and B0ncoefficients of titanium monoxide molecule from ground state to the first six different excited states by employing the density function theory BLYP and the single substitute configuration interaction approach with basis set 6-311 + + G **. The excited states of titanium monoxide molecule under different external electric fields are also investigated. It is shown that the α HOMO-LUMO gaps become smaller and the electrons of the occupied orbital tend to the virtual orbital as the external electric field intensity increases, and the β HOMO-LOMO gaps become bigger, while the variation in excitation wavelength of high-excited states turns more complicated than that of low-excited states, and the coupling strengths of excited states increase with external electric field increasing.

Keywords:

作者及机构信息

1.
河南师范大学物理与信息工程学院,新乡 453007

基金项目: 河南省基础与前沿技术研究计划(批准号:092300410249),河南省教育厅自然科学研究计划(批准号:2010A140008), 河南省高校青年骨干教师资助计划(批准号:2009GGJS-044),国家自然科学基金(批准号:10774039)资助的课题.

Authors and contacts

1.
College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China

参考文献

[1]	Zavriev A, Bucksbaum P H, Squier J, Saline F 1993 J. Phys. Rev. Lett. 70 1077
[2]	Mevel E, Breger P, Trainham R, Petite G, Agostini P, Migus A, Chambaret J P, Antonetti A 1993 Phys. Rev. Lett. 70 406
[3]	Ellert Ch, Corkum P B 1999 Phys. Rev. A 59 3170
[4]	Mevel E, Breger P, Trainham R 1993 Phys. Rev. Lett. 70 406
[5]	Ziekiewicz C J, Gu Y Y and Farkas A M 1994 J. Chem. Phys. 101 86
[6]	Huang R, Dong H P, Wang D Q, Chen K J, Ding H L, Xun J, Li W, Ma Z Y 2009 Acta Phys. Sin. 58 2072 (in Chinese)[黄锐、董恒平、王旦清、陈坤基、丁宏林、徐骏、李伟、马忠元 2009 物理学报 58 2072]
[7]	Lu Z H, Cao J X 2008 Chin. Phys. B 17 3336
[8]	Charkes W B, Phillioppe M 1995 Theor Chim. Acta 90 189
[9]	Brendan M M, Connor P B, Keith A B 2001 J. Phys. B: At. Mol. Opt. Phys. 34 179
[10]	Plez B 1998 Astron. Astrophys. 337 495
[11]	Xu G L, Zhu Z H, Ma M Z, Xie A D 2005 Acta Phys. Sin. 54 3087 (in Chinese)[徐国亮、朱正和、马美仲、谢安东 2005 物理学报 54 3087]
[12]	Cooper G, Olney T N, Brion C E 1995 Chem. Phys. 194 175
[13]	Hennico G, Delhalleet J 1988 Chem. Phys. Lett. 152 207
[14]	Grimme S 1996 Chem. Phys. Lett. 259 128
[15]	Cramer C J 2002 Essentials of Computational Chemistry: Theories and Models (New York: Wiley) p441
[16]	Ma M Z, Zhu Z H, Chen X J, Xu G L, Zhang Y B, Mao H P, Shen X H 2005 Chin. Phys. 14 1101
[17]	Huber K P, Herzberg G 1979 Constants of Diatomic Molecules, Van Nostrand Reinhold, New York
[18]	Liu Z T, Li X R, Wu F C, Zhao Y H 2007 Acta Electro. Sin. 35 157 (in Chinese)[刘中田、李乡儒、吴福超、赵永恒 2007 电子学报 35 157]
[19]	Meng Q T, Yang G H, Sun H L, Han K L, Lou N Q 2003 Phys. Rev. A: At. Mol. Opt. Phys. 67 0632021

施引文献

[1]	Zavriev A, Bucksbaum P H, Squier J, Saline F 1993 J. Phys. Rev. Lett. 70 1077
[2]	Mevel E, Breger P, Trainham R, Petite G, Agostini P, Migus A, Chambaret J P, Antonetti A 1993 Phys. Rev. Lett. 70 406
[3]	Ellert Ch, Corkum P B 1999 Phys. Rev. A 59 3170
[4]	Mevel E, Breger P, Trainham R 1993 Phys. Rev. Lett. 70 406
[5]	Ziekiewicz C J, Gu Y Y and Farkas A M 1994 J. Chem. Phys. 101 86
[6]	Huang R, Dong H P, Wang D Q, Chen K J, Ding H L, Xun J, Li W, Ma Z Y 2009 Acta Phys. Sin. 58 2072 (in Chinese)[黄锐、董恒平、王旦清、陈坤基、丁宏林、徐骏、李伟、马忠元 2009 物理学报 58 2072]
[7]	Lu Z H, Cao J X 2008 Chin. Phys. B 17 3336
[8]	Charkes W B, Phillioppe M 1995 Theor Chim. Acta 90 189
[9]	Brendan M M, Connor P B, Keith A B 2001 J. Phys. B: At. Mol. Opt. Phys. 34 179
[10]	Plez B 1998 Astron. Astrophys. 337 495
[11]	Xu G L, Zhu Z H, Ma M Z, Xie A D 2005 Acta Phys. Sin. 54 3087 (in Chinese)[徐国亮、朱正和、马美仲、谢安东 2005 物理学报 54 3087]
[12]	Cooper G, Olney T N, Brion C E 1995 Chem. Phys. 194 175
[13]	Hennico G, Delhalleet J 1988 Chem. Phys. Lett. 152 207
[14]	Grimme S 1996 Chem. Phys. Lett. 259 128
[15]	Cramer C J 2002 Essentials of Computational Chemistry: Theories and Models (New York: Wiley) p441
[16]	Ma M Z, Zhu Z H, Chen X J, Xu G L, Zhang Y B, Mao H P, Shen X H 2005 Chin. Phys. 14 1101
[17]	Huber K P, Herzberg G 1979 Constants of Diatomic Molecules, Van Nostrand Reinhold, New York
[18]	Liu Z T, Li X R, Wu F C, Zhao Y H 2007 Acta Electro. Sin. 35 157 (in Chinese)[刘中田、李乡儒、吴福超、赵永恒 2007 电子学报 35 157]
[19]	Meng Q T, Yang G H, Sun H L, Han K L, Lou N Q 2003 Phys. Rev. A: At. Mol. Opt. Phys. 67 0632021

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