Volume 33 Issue 1
Apr.  2020
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Jun Li. Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 65-68. doi: 10.1063/1674-0068/cjcp1911195
 Citation: Jun Li. Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 65-68.

# Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO

##### doi: 10.1063/1674-0068/cjcp1911195
• Corresponding author: Jun Li, E-mail: jli15@cqu.edu.cn
• Part of the special topic on "The 3rd Asian Workshop on Molecular Spectroscopy"
• Received Date: 2019-11-08
• Accepted Date: 2019-11-28
• Publish Date: 2020-02-27
• Criegee intermediates are of significance in the atmospheric chemistry. In this work, the ro-vibrational spectra of the simplest deuterated Criegee intermediate, CD$_2$OO, were studied by a vibrational self-consistent field/virtual configuration interaction (VSCF/VCI) method based on a nine-dimensional accurate potential energy surface and dipole surface for its ground electronic state. The calculated fundamental vibrational frequencies and rotational constants are in excellent agreement with the available experimental results. These data are useful for further spectroscopic studies of CD$_2$OO. Especially, the rotational constants for excited vibrational levels are essential for experimental spectral assignments. However, the infrared intensities from different resources, including the current computation, the experiment, and previous calculations at the NEVPT2 and B3LYP levels, deviate significantly.
• Part of the special topic on "The 3rd Asian Workshop on Molecular Spectroscopy"
•  [1] R. Criegee, Angew. Chem. Int. Ed. 14, 745 (1975). [2] D. Johnson and G. Marston, Chem. Soc. Rev. 37, 699 (2008). doi:  10.1039/b704260b [3] O. Welz, J.D. Savee, D. L. Osborn, S. S. Vasu, C. J. Percival, D. E. Shallcross, and C. A. Taatjes, Science 335, 204 (2012). [4] C. A. Taatjes, D. E. Shallcross, and C. J. Percival, Phys. Chem. Chem. Phys. 16, 1704 (2014). [5] Y. P. Lee, J. Chem. Phys. 143, 020901 (2015). [6] D. L. Osborn and C. A. Taatjes, Int. Rev. Phys. Chem. 34, 309 (2015). [7] M. I. Lester and S. J. Klippenstein, Acc. Chem. Res. 51, 978 (2018). [8] M. Nakajima and Y. Endo, J. Chem. Phys. 139, 101103 (2013). [9] M. C. McCarthy, L. Cheng, K. N. Crabtree, O. Martinez, T. L. Nguyen, C. C. Womack, and J. F. Stanton, J. Phys. Chem. Lett. 4, 4133 (2013). [10] M. Nakajima, Q. Yue, J. Li, H. Guo, and Y. Endo, Chem. Phys. Lett. 621, 129 (2015). [11] Y. T. Su, Y. H. Huang, H. A. Witek, and Y. P. Lee, Science 340, 174 (2013). [12] Y. H. Huang, J. Li, H. Guo, and Y. P. Lee, J. Chem. Phys. 142, 214301 (2015). [13] Y. P. Chang, A. J. Merer, H. H. Chang, L. J. Jhang, W. Chao, and J. J. M. Lin, J. Chem. Phys. 146, 244302 (2017). [14] J. Li, S. Carter, J. M. Bowman, R. Dawes, D. Q. Xie, and H. Guo, J. Phys. Chem. Lett. 5, 2364 (2014). [15] H. G. Yu, S. Ndengue, J. Li, R. Dawes, and H. Guo, J. Chem. Phys. 143, 084311 (2015). [16] Y. H. Huang, Y. Nishimura, H. A. Witek, and Y. P. Lee, J. Chem. Phys. 145, 044305 (2016). [17] B. Jiang and H. Guo, J. Chem. Phys. 139, 054112 (2013). [18] J. Li, B. Jiang, and H. Guo, J. Chem. Phys. 139, 204103 (2013). [19] T. B. Adler, G. Knizia, and H. J. Werner, J. Chem. Phys. 127, 221106 (2007). [20] Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011). [21] J. M. Bowman, S. Carter, and X. Huang, Int. Rev. Phys. Chem. 22, 533 (2003). [22] J. K. G. Watson, Mol. Phys. 15, 479 (1968). [23] J. M. Bowman, Acc. Chem. Res. 19, 202 (1986). [24] M. A. Ratner and R. B. Gerber, J. Phys. Chem. 90, 20 (1986). [25] S. Carter and J. M. Bowman, J. Chem. Phys. 108, 4397 (1998). doi:  10.1063/1.475852 [26] S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chem. Acc. 100, 191 (1998). [27] R. Burcl, S. Carter, and N. C. Handy, Chem. Phys. Lett. 380, 237 (2003). [28] R. N. Zare, Angular Momentum, New York: John Wiley & Sons, Inc. (1988).
###### 通讯作者: 陈斌, bchen63@163.com
• 1.

沈阳化工大学材料科学与工程学院 沈阳 110142

Figures(1)  / Tables(3)

## Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO

##### doi: 10.1063/1674-0068/cjcp1911195
###### Corresponding author:Jun Li, E-mail: jli15@cqu.edu.cn

Abstract: Criegee intermediates are of significance in the atmospheric chemistry. In this work, the ro-vibrational spectra of the simplest deuterated Criegee intermediate, CD$_2$OO, were studied by a vibrational self-consistent field/virtual configuration interaction (VSCF/VCI) method based on a nine-dimensional accurate potential energy surface and dipole surface for its ground electronic state. The calculated fundamental vibrational frequencies and rotational constants are in excellent agreement with the available experimental results. These data are useful for further spectroscopic studies of CD$_2$OO. Especially, the rotational constants for excited vibrational levels are essential for experimental spectral assignments. However, the infrared intensities from different resources, including the current computation, the experiment, and previous calculations at the NEVPT2 and B3LYP levels, deviate significantly.

Part of the special topic on "The 3rd Asian Workshop on Molecular Spectroscopy"
Jun Li. Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 65-68. doi: 10.1063/1674-0068/cjcp1911195
 Citation: Jun Li. Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 65-68.
Reference (28)

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