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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.
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Keywords:
- TiO /
- excited states /
- external electric field
[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 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 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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[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 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 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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