-
The five low-lying configurations of CH3C(O)OSSOC(O)CH3 are studied by ab initio calculations by B3LYP, MP3 and MP4 methods with Aug-cc-pVDZ basis set. Their rotational constants and dipole moments of these five configurations are determined. The vertical ionization energies of the configurations, calculated with electron propagator theory in the P3/6-311++G(2d,2p) approximation, are in agreement with the experimental data from photoelectron spectroscopy. The relative energies of the configurations and the comparison between the simulated and the experimental photoelectron spectra demonstrate that there are at least two configurations of CH3C(O)OSSOC(O)CH3 in the gas-phase experiments. The geometrical parameters of five lowest-lying configurations are optimized in the cationic state and compared with those of the neutral configuration. Remarkable structural relaxations after ionization are found, especially for the dihedral angles D(C2O4S5S10) and D(O4S5S10O9).
-
Keywords:
- conformer /
- ionization energy /
- relative energy /
- photoelectron spectra
[1] Lengfeld F 1895 Chem. Ber. 28 449
[2] Schmidt H, Steudel R, Sülzle D, Schwarz H 1992 Inorg. Chem. 31 941 \
[3] Miaskiewicz K, Steudel R 1991 J. Chem. Soc., Dalton Trans. 2395
[4] Gleiter R, Hyla-Kryspin I, Schmidt H, Steudel R 1993 Chem. Ber. 126 2363
[5] Koritsanszky T, Buschmann J, Luger P, Schmidt H, Steudel R 1994 J. Phys.Chem. 98 5416
[6] Steudel R, Schmidt H, Baumeister E, Oberhammer H, Koritsanszky T 1995 J. Phys. Chem. 99 8987.
[7] Zeng X Q, Ge M F, Sun Z, Wang D X 2006 J. Phys. Chem. A 110 5685
[8] Du L, Yao L, Ge M F 2007 J. Phys. Chem. A 111 11787
[9] Ortiz J V 1999 Adv. Quantum Chem. 35 33
[10] Tian S X 2005 J. Chem Phys. 123 244310
[11] Tian S X, Yang J 2006 J. Angew. Chem. Int. Ed. 45 2069
[12] Wang K D, Shan X, Chen X J 2009 J. Mol. Struct: (THEOCHEM) 909 91
[13] Frisch M J et al 2003 Gaussian 03, Revision B.01, Gaussian Inc., Pittsburgh, PA
[14] Pople J A, Seegar R, Krishnan R 1977 Int. J. Quantum. Chem. S11 149
[15] Krishnan R, Frish M J, Pople J A 1980 J. Chem. Phys. 72 4244
[16] Peterson K A, Woon D E, Duning T H 1980 J.Chem. Phys. 100 7410
[17] Ortiz J V 1996 J. Chem.Phys. 104 7599
[18] Stepanian S, Reva I, Radchenko E, Rosado M, Duarte M S, Fausto R, Adamowicz L 1998 J. Phys. Chem. A 102 1041
[19] Stepanian S, Reva I, Radchenko E, Adamowicz L 1998 J. Phys. Chem. A 102 4623
[20] Powis I, Rennie E E, Hergenhahn U, Kugeler O, Bussy-Socrate R 2003 J. Phys. Chem. A. 107 25
[21] Wang K D, Ma P F, Shan X 2011 Chin. Phys. B 20 033102
-
[1] Lengfeld F 1895 Chem. Ber. 28 449
[2] Schmidt H, Steudel R, Sülzle D, Schwarz H 1992 Inorg. Chem. 31 941 \
[3] Miaskiewicz K, Steudel R 1991 J. Chem. Soc., Dalton Trans. 2395
[4] Gleiter R, Hyla-Kryspin I, Schmidt H, Steudel R 1993 Chem. Ber. 126 2363
[5] Koritsanszky T, Buschmann J, Luger P, Schmidt H, Steudel R 1994 J. Phys.Chem. 98 5416
[6] Steudel R, Schmidt H, Baumeister E, Oberhammer H, Koritsanszky T 1995 J. Phys. Chem. 99 8987.
[7] Zeng X Q, Ge M F, Sun Z, Wang D X 2006 J. Phys. Chem. A 110 5685
[8] Du L, Yao L, Ge M F 2007 J. Phys. Chem. A 111 11787
[9] Ortiz J V 1999 Adv. Quantum Chem. 35 33
[10] Tian S X 2005 J. Chem Phys. 123 244310
[11] Tian S X, Yang J 2006 J. Angew. Chem. Int. Ed. 45 2069
[12] Wang K D, Shan X, Chen X J 2009 J. Mol. Struct: (THEOCHEM) 909 91
[13] Frisch M J et al 2003 Gaussian 03, Revision B.01, Gaussian Inc., Pittsburgh, PA
[14] Pople J A, Seegar R, Krishnan R 1977 Int. J. Quantum. Chem. S11 149
[15] Krishnan R, Frish M J, Pople J A 1980 J. Chem. Phys. 72 4244
[16] Peterson K A, Woon D E, Duning T H 1980 J.Chem. Phys. 100 7410
[17] Ortiz J V 1996 J. Chem.Phys. 104 7599
[18] Stepanian S, Reva I, Radchenko E, Rosado M, Duarte M S, Fausto R, Adamowicz L 1998 J. Phys. Chem. A 102 1041
[19] Stepanian S, Reva I, Radchenko E, Adamowicz L 1998 J. Phys. Chem. A 102 4623
[20] Powis I, Rennie E E, Hergenhahn U, Kugeler O, Bussy-Socrate R 2003 J. Phys. Chem. A. 107 25
[21] Wang K D, Ma P F, Shan X 2011 Chin. Phys. B 20 033102
-
[1] Deng Xiang-Wen, Wu Li-Yuan, Zhao Rui, Wang Jia-Ou, Zhao Li-Na. Application and prospect of machine learning in photoelectron spectroscopy. Acta Physica Sinica, 2024, 73(21): 210701. doi: 10.7498/aps.73.20240957 [2] Zhang Tian-Cheng, Pan Gao-Yuan, Yu You-Jun, Dong Chen-Zhong, Ding Xiao-Bin. Ionization energy and valence electron orbital binding energy of superheavy element Og(Z = 118) and its homologs. Acta Physica Sinica, 2022, 71(21): 213201. doi: 10.7498/aps.71.20220813 [3] Zhang Chao-Jiang, Xu Hong-Guang, Xu Xi-Ling, Zheng Wei-Jun. Electronic structures, chemical bonds, and stabilities of ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters: Anion photoelectron spectroscopy and theoretical calculations. Acta Physica Sinica, 2021, 70(2): 023601. doi: 10.7498/aps.70.20201351[4] Duan Chun-Yang, Li Na, Zhao Yan, Li Chang-Yong. Accurate determination of ionization energy of 1, 3-diethoxybenzene via photoionization efficiency spectrum in electrostatic field. Acta Physica Sinica, 2021, 70(5): 053301. doi: 10.7498/aps.70.20201273 [5] Xu Hai-Chao, Niu Xiao-Hai, Ye Zi-Rong, Feng Dong-Lai. Unified phase diagram of Fe-based superconductors based on electron correlation strength. Acta Physica Sinica, 2018, 67(20): 207405. doi: 10.7498/aps.67.20181541 [6] Kang Wen-Bin, Wang Jun, Wang Wei. Conformation of disordered peptides modulated by distributions of charged residues: Case study of random peptides composed of arginines and aspartic acids. Acta Physica Sinica, 2018, 67(5): 058701. doi: 10.7498/aps.67.20172246 [7] Qin Ya-Qiang, Chen Rui-Yun, Shi Ying, Zhou Hai-Tao, Zhang Guo-Feng, Qin Cheng-Bing, Gao Yan, Xiao Lian-Tuan, Jia Suo-Tang. The role of chain conformation in energy transfer properties of single conjugated polymer molecule. Acta Physica Sinica, 2017, 66(24): 248201. doi: 10.7498/aps.66.248201 [8] Feng Xiao-Jing, Guo Wei, Lu Xing-Qiang, Yao Hong-Bin, Li Yue-Hua. Theoretical investigation of femtosecond-resolved photoelectron spectra of three-level ladder K2 molecules. Acta Physica Sinica, 2015, 64(14): 143303. doi: 10.7498/aps.64.143303 [9] Zhang Min, Tang Tian-Tian, Zhang Chao-Min. Theoretical study of the influence of femtosecond pump-probe pluse on the photoionization of NaLi molecule. Acta Physica Sinica, 2014, 63(2): 023302. doi: 10.7498/aps.63.023302 [10] Wu Hai-Fei, Zhang Han-Jie, Liao Qing, Lu Yun-Hao, Si Jian-Xiao, Li Hai-Yang, Bao Shi-Ning, Wu Hui-Zhen, He Pi-Mo. Mn/PbTe(111) interface behavior studied by photoemission. Acta Physica Sinica, 2009, 58(2): 1310-1315. doi: 10.7498/aps.58.1310 [11] Zhang Wen-Hua, Mo Xiong, Wang Guo-Dong, Wang Li-Wu, Xu Fa-Qiang, Pan Hai-Bin, Shi Min-Min, Chen Hong-Zheng, Wang Mang. Study of electronic structure of 3, 4, 9, 10-perylenetetracarboxylic bisimidazole/Ag interface by photoemission. Acta Physica Sinica, 2007, 56(8): 4936-4942. doi: 10.7498/aps.56.4936 [12] Yuan Yong-Bo, Liu Yu-Zhen, Deng Kai-Ming, Yang Jin-Long. Assignment of photoelectron spectra of SiN cluster. Acta Physica Sinica, 2006, 55(9): 4496-4500. doi: 10.7498/aps.55.4496 [13] Su Guo-Lin, Ren Xue-Guang, Zhang Shu-Feng, Ning Chuan-Gang, Zhou Hui, Li Bin, Huang Feng, Li Gui-Qin, Deng Jing-Kang. An electron momentum spectroscopy investigation on the 1a′ inner valence orbital of cyclopentene. Acta Physica Sinica, 2005, 54(9): 4108-4112. doi: 10.7498/aps.54.4108 [14] Zhang Shu-Feng, Su Guo-Lin, Ren Xue-Guang, Ning Chuan-Gang, Zhou Hui, Li Bin, Li Gui-Qin, Deng Jing-Kang. Investigation of electron momentum spectroscopy for inner valence orbitals 4a gg+4buu of diacetyl. Acta Physica Sinica, 2005, 54(4): 1552-1556. doi: 10.7498/aps.54.1552 [15] Li Gui-Qin, Deng Jing-Kang, Li Bin, Ren Xue-Guang, Ning Chuan-Gang, Zhang Shu-Feng, Su Guo-Lin. EMS investigation of inner valance orbital 1a" for butanone. Acta Physica Sinica, 2005, 54(10): 4669-4672. doi: 10.7498/aps.54.4669 [16] Ge Yu-Cheng. A new method for directly measuring frequency and intensity temporal profiles of attosecond XUV pulse simultaneously and completely. Acta Physica Sinica, 2005, 54(6): 2653-2661. doi: 10.7498/aps.54.2653 [17] Jia Wen-Hong, Wu Hai-Shun. Studies on structures and photoelectron spectroscopy of GamPn and GamP-n clusters. Acta Physica Sinica, 2004, 53(4): 1056-1062. doi: 10.7498/aps.53.1056 [18] Ge Zi-Ming, Wang Zhi-Wen, Zhou Ya-Jun. Theoretical calculation of ionization potential and term energy of the ground states 1s22s of lithium-like systems from Z=21 to 30. Acta Physica Sinica, 2004, 53(1): 42-47. doi: 10.7498/aps.53.42 [19] Cui Da-Fu, Wang Huan-Hua, Dao Shou-Yu, Zhou Yue-Liang, ＣｈｅｎＺｈｅｎｇ Ｈａｏ, Yang Guo-Zheng, Liu Feng-Qin, Ｋ .Ｉｂｒａｈｉｍ, Qian Hai-Jie. . Acta Physica Sinica, 2002, 51(1): 187-191. doi: 10.7498/aps.51.187 [20] Lv Bin, Lv Ping, Shi Shen-Lei, Zhang Jian-Hua, Tang Jian-Xin, Lou Hui, He Pi-Mo, Bao Shi-Ning. . Acta Physica Sinica, 2002, 51(11): 2644-2648. doi: 10.7498/aps.51.2644
Catalog
Metrics
- Abstract views: 8329
- PDF Downloads: 724
- Cited By: 0
下载:
