CCl<SUP>-</SUP><SUB>2</SUB>光电子能谱：Ab Initio计算与Franck-Condon分析

doi:10.3964/j.issn.1000-0593(2015)12-3287-04

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Abstract Geometry optimization and harmonic vibrational frequency calculations were performed on the ¹A₁ state of CCl₂ and ²B₁ state of CCl^-₂ at the B3LYP, MP2, CCSD levels. Franck-Condon analysis and spectral simulations were carried out on the photoelectron band of CCl^-₂ including Duschinsky effects. The simulated spectra obtained are in excellent agreement with the experiment. Note that Duschinsky effect between bending vibration and the symmetric stretch modes should be considered in the CCl₂(¹A₁)-CCl^-₂(²B₁) photodetachment process. By combining ab initio calculations with Franck-Condon analyses, the assignment of spectrum observed is firmly established to the ¹A₁-²B₁ photodetachment process of the CCl^-₂ radical, and the recommended geometric parameters of which in the literature are confirmed again base on ab initio theory and IFCA process.

Key words：Geometric parameters;Duschinsky effect;Spectral simulation

Received: 2014-09-04 Accepted: 2014-12-20

ZTFLH:

O561

Corresponding Authors: WU Jun E-mail: wujun@njit.edu.cn

Cite this article:

WU Jun. Photoelectron Spectra of CCl^-₂：Ab Initio Calculation and Franck-Condon Analysis [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2015, 35(12): 3287-3290.

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2015)12-3287-04 OR https://www.gpxygpfx.com/EN/Y2015/V35/I12/3287

[1] Duschinsky F. Acta Physicochim. URSS, 1937, 7: 551.
[2] Mebel A M, Hayashi M, Liang K, et al. J. Phys. Chem. A, 1999, 103: 10674.
[3] Barone V, Bloino J, Biczysko M, et al. J. Chem. Theory Comput., 2009, 5：540.
[4] Sharp T E, Rosenstock H M. J. Chem. Phys., 1964, 41: 3453.
[5] Islampour R, Dehestani M, Lin S H. J. Mol. Spectrosc., 1999, 194: 179.
[6] Mebel A M, Chen Y T, Lin S H. Chem. Phys. Lett., 1996, 258: 53.
[7] Chang J L, Huang C H, Chen S C, et al. Journal of Computational Chemistry, 2013, 34: 757.
[8] Doktorov E V, Malkin I A, Manko V I. J. Mol. Spectrosc., 1975, 56: 1.
[9] Doktorov E V, Malkin I A, Manko V I. J. Mol. Spectrosc., 1977, 64: 302.
[10] Cederbaum L S, Domcke W. J. Chem. Phys., 1976, 64: 603.
[11] Kupka H, Cribb P H. J. Chem. Phys., 1986, 85: 1303.
[12] Gruner D, Brumer P. Chem. Phys. Lett., 1987, 138: 310.
[13] Subbi J. Chem. Phys., 1988, 122: 157.
[14] Lerme J. Chem. Phys., 1990, 145: 67.
[15] Ruhoff P T. Chem. Phys., 1994, 186: 355.
[16] Toniolo A, Persico M. J. Comput. Chem., 2001, 22: 968.
[17] Hazra A, Nooijen M. Int. J. Quantum Chem., 2003, 95: 643.
[18] Dierksen M, Grimme S. J. Chem. Phys., 2005, 122: 244101.
[19] Dyke J M, Lee E P F, Mok D K W, et al. Chem. Phys. Chem., 2005, 6: 2046.
[20] Wren S W, Vogelhuber K M, Ervinb K M, et al. Phys. Chem. Chem. Phys., 2009, 11: 4745.
[21] Murray K K, Leopold D G, Miller T M, et al. J. Chem. Phys., 1988, 89: 5442.
[22] Schwartz R L, Davico G E, Ramond T M, et al. J. Phys. Chem. A, 1999, 103: 8213.
[23] Chen P. Unimolecular and Biomolecular Ion-Molecule Reaction Dynamics. Wiley, Chichester, 1994.
[24] Zhang X Y, Wu J, Cui Z F. Chem. Phys. Lett., 2006, 428: 1.
[25] Frisch M J, Truchs G W, Schlegel H B, et al. GAUSSIAN03, Gaussian, Inc., Pittsburgh, PA, 2003.
[26] Wu J, Zhang X Y, Chen F, et al. J. Mol. Struct. (Theochem.), 2006, 767: 149.
[27] Zhang X Y, Wu J, Wang F, et al. J. Mol. Struct. (Theochem.)，2008, 851: 40.
[28] Fujitake M, Hirota E. J. Chem. Phys., 1989, 91: 3426.
[29] Tevault D E, Andrews L. J. Mol. Spectrosc., 1975, 54: 110.