A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS2 Complex
- Corresponding author: Zhu Hua, zhuhua@scu.edu.cn
Citation: Hong Qi, Qin Miao, Zhu Hua. A New Four-Dimensional Potential Energy Surface and Predicted Infrared Spectra for the Kr-CS2 Complex[J]. Acta Chimica Sinica, ;2018, 76(2): 138-142. doi: 10.6023/A17070347
Steed, J. M.; Dixion, T. A.; Klemperer, W. J. Chem. Phys. 1979, 70, 4095.
doi: 10.1063/1.438033
Randall, R. W.; Walsh, M. A.; Howard, B. J. Faraday Discuss. Chem. Soc. 1988, 85, 13.
doi: 10.1039/dc9888500013
Fraser, G. T.; Pine, A. S.; Suenram, R. D. J. Chem. Phys. 1988, 88, 6157.
doi: 10.1063/1.454454
Pine, A. S.; Fraser, G. T. J. Chem. Phys. 1988, 89, 100.
doi: 10.1063/1.455512
Iida, M.; Ohsbima, Y.; Endo, Y. J. Phys. Chem. 1993, 97, 357.
doi: 10.1021/j100104a016
Weida, M. J.; Sperhac, J. M.; Nesbitt, D. J. J. Chem. Phys. 1994, 101, 8351.
doi: 10.1063/1.468099
Xu, Y. J.; Jäger, W. J. Mol. Spectrosc. 1998, 192, 435.
doi: 10.1006/jmsp.1998.7715
Xu, Y.; Jager, W. J. Mol. Struct. 2001, 559, 211.
Thievin, J.; Cadudal, Y.; Georges, R.; Vigasin, A. A. J. Mol. Spectrosc. 2006, 240, 141.
doi: 10.1016/j.jms.2006.09.010
Konno, T.; Fukuda, S.; Ozaki, Y. Chem. Phys. Lett. 2005, 414, 331.
doi: 10.1016/j.cplett.2005.08.088
Konno, T.; Fukuda, S.; Ozaki, Y. Chem. Phys. Lett. 2006, 421, 421.
doi: 10.1016/j.cplett.2006.02.001
Parker, G. A.; Snow, R. L.; Pack, R. T. J. Chem. Phys. 1976, 64, 1668.
doi: 10.1063/1.432340
Parker, G. A.; Keil, M.; Kuppermann, A. J. Chem. Phys. 1983, 78, 1145.
doi: 10.1063/1.444907
Keil, M.; Parker, G. A. J. Chem. Phys. 1985, 82, 1947.
doi: 10.1063/1.448378
Beneventi, L.; Casavecchia, P.; Vecchiocattivi, F.; Volpi, G. G.; Buck, U.; Lauenstein, C.; Schinke, R. J. Chem. Phys. 1988, 89, 4671.
doi: 10.1063/1.455687
Roche, C. F.; Ernesti, A.; Huston, J. M.; Dickinson, A. S. J. Chem. Phys. 1996, 104, 2156.
doi: 10.1063/1.470971
Hutson, J. M.; Ernesti, A. M.; Law, M.; Roche, C. F.; Wheatley, R. J. J. Chem. Phys. 1996, 105, 9130.
doi: 10.1063/1.472747
Yan, G. S.; Yang, M. H.; Xie, D. Q. J. Chem. Phys. 1998, 109, 10284.
doi: 10.1063/1.477724
Negri, F.; Ancliotto, F.; Mistura, G.; Toigo, F. J. Chem. Phys. 1999, 111, 6439.
doi: 10.1063/1.480021
Marshall, P. J.; Szczesniak, M. M.; Sadlej, J.; Chalasinski, G.; ter Horst, M. A.; Jameson, C. J. J. Chem. Phys. 1996, 104, 6569.
doi: 10.1063/1.471376
Ran, H.; Xie, D. Q. J. Chem. Phys. 2008, 128, 124323.
doi: 10.1063/1.2844786
Cui, Y. L.; Ran, H.; Xie, D. Q. J. Chem. Phys. 2009, 130, 224311.
doi: 10.1063/1.3152990
Chen, R.; Jiao, E. Q.; Zhu, H.; Xie, D. Q. J. Chem. Phys. 2010, 133, 104302.
doi: 10.1063/1.3454684
Chen, R.; Zhu, H. J. Theor. Comput. Chem. 2012, 11, 1175.
doi: 10.1142/S0219633612500782
Yan, G. S.; Xie, J. K.; Xie, D. Q. Acta Chim. Sinica 1997, 55, 1041.
Lu, Y. H.; Zhou, Y. Z.; Xie, D. Q.; Yan, G. S. Acta Chim. Sinica 2000, 58, 1516.
doi: 10.3321/j.issn:0567-7351.2000.12.006
Ran, H.; Zhou, Y. Z.; Xie, D. Q. Int. Rev. Phys. Chem. 2007, 26, 487.
doi: 10.1080/01442350701437926
Mivehvar, F.; Lauzin, C.; McKellar, A. R. W.; Moazzen-Ahmadi, N. J. Mol. Spectrosc. 2012, 281, 24.
doi: 10.1016/j.jms.2012.10.002
Farrokhpour, H.; Tozihi, M. Mol. Phys. 2013, 111, 779.
doi: 10.1080/00268976.2012.745630
Zang, L. M.; Dai, W.; Zheng, L. M.; Duan, C. X.; Lu, Y. P.; Yang, M. H. J. Chem. Phys. 2014, 140, 114310.
doi: 10.1063/1.4868325
Yuan, T.; Sun, X. L.; Hu, Y.; Zhu, H. J. Chem. Phys. 2014, 141, 104306.
doi: 10.1063/1.4894504
Hu, Y.; Yuan, T.; Zhu, H. Comput. Theor. Chem. 2015, 47, 1056.
Yuan, T.; Yang, M. L.; Zhu, H. Comput. Theor. Chem. 2015, 88, 1070.
Shang, J.; Yuan, T.; Zhu, H. Theor. Chem. Acc. 2016, 135, 1.
doi: 10.1007/s00214-015-1755-y
Shang, J.; Yuan, T.; Zhu, H. Chem. Phys. Lett. 2016, 648, 147.
doi: 10.1016/j.cplett.2016.02.016
Wei, H.; Carrington, T. J. Chem. Phys. 1992, 97, 3029.
doi: 10.1063/1.463044
Echave, J.; Clary, D. C. Chem. Phys. Lett. 1992, 190, 225.
doi: 10.1016/0009-2614(92)85330-D
Wells, J. S.; Schneider, M.; Maki, A. G. J. Mol. Spectrosc. 1988, 132, 422.
doi: 10.1016/0022-2852(88)90337-2
Werner, H. J. ; Knowles, P. J. ; Amos, R. D. ; Berning, A. ; Cooper, D. L. ; Deegan, M. J. O. ; Dobbyn, A. J. ; Eckert, F. ; Elbert, S. T. ; Hampel, C. ; Lindh, R. ; Lloyd, A. W. ; Meyer, W. ; Nicklass, A. ; Peterson, K. ; Pitzer, R. ; Stone, A. J. ; Taylor, P. R. ; Mura, M. E. ; Pulay, P. ; Schutz, M. ; Stoll, H. ; Thoorstcinsso, T. MOLPRO, version 2000. 1, a package of ab initio programs 2000, see http://www.molpro.net
Adler, T. B.; Knizia, G.; Werner, H. J. J. Chem. Phys. 1992, 127, 221106.
Knizia, G.; Adler, T. B.; Werner, H. J. J. Chem. Phys. 2009, 130, 054104.
doi: 10.1063/1.3054300
Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358.
doi: 10.1063/1.464303
Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113.
doi: 10.1063/1.1622924
Pedersen, T. B.; Fernandez, B.; Koch, H.; Makarewicz, J. J. Chem. Phys. 2001, 115, 8431.
doi: 10.1063/1.1398102
Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
doi: 10.1080/00268977000101561
Tennyson, J.; Sutcliffe, B. T. Mol. Phys. 1984, 51, 887.
doi: 10.1080/00268978400100591
Miller, S.; Tennyson, J. J. Mol. Spectrosc. 1988, 128, 132530.
Lin, S. Y.; Guo, H. J. Chem. Phys. 2002, 117, 5183.
doi: 10.1063/1.1500731
Chen, R. Q.; Ma, G. B.; Guo, H. Chem. Phys. Lett. 2000, 320, 567.
doi: 10.1016/S0009-2614(00)00254-2
Colbert, D. T.; Miller, W. H. J. Chem. Phys. 1992, 96, 1982.
doi: 10.1063/1.462100
Lanczos, C. J. Res. Natl. Bur. Stand. 1950, 45, 255.
doi: 10.6028/jres.045.026
Yu, H. G. J. Chem. Phys. 2002, 117, 8190.
doi: 10.1063/1.1511721
Watson, J. K. G. J. Chem. Phys. 1967, 46, 1935.
doi: 10.1063/1.1840957
Qin, M.; Shang, J.; Hong, Q.; Zhu, H. Mol. Phys. 2017, 115, 379.
doi: 10.1080/00268976.2016.1263764
Juan Guo , Mingyuan Fang , Qingsong Liu , Xiao Ren , Yongqiang Qiao , Mingju Chao , Erjun Liang , Qilong Gao . Zero thermal expansion in Cs2W3O10. Chinese Chemical Letters, 2024, 35(7): 108957-. doi: 10.1016/j.cclet.2023.108957
Min WANG , Dehua XIN , Yaning SHI , Wenyao ZHU , Yuanqun ZHANG , Wei ZHANG . Construction and full-spectrum catalytic performance of multilevel Ag/Bi/nitrogen vacancy g-C3N4/Ti3C2Tx Schottky junction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1123-1134. doi: 10.11862/CJIC.20230477
Pan Liu , Yanming Sun , Alberto J. Fernández-Carrión , Bowen Zhang , Hui Fu , Lunhua He , Xing Ming , Congling Yin , Xiaojun Kuang . Bismuth-based halide double perovskite Cs2KBiCl6: Disorder and luminescence. Chinese Chemical Letters, 2024, 35(5): 108641-. doi: 10.1016/j.cclet.2023.108641
Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
Kai Han , Guohui Dong , Ishaaq Saeed , Tingting Dong , Chenyang Xiao . Boosting bulk charge transport of CuWO4 photoanodes via Cs doping for solar water oxidation. Chinese Journal of Structural Chemistry, 2024, 43(2): 100207-100207. doi: 10.1016/j.cjsc.2023.100207
Haojie Duan , Hejingying Niu , Lina Gan , Xiaodi Duan , Shuo Shi , Li Li . Reinterpret the heterogeneous reaction of α-Fe2O3 and NO2 with 2D-COS: The role of SDS, UV and SO2. Chinese Chemical Letters, 2024, 35(6): 109038-. doi: 10.1016/j.cclet.2023.109038
Renshu Huang , Jinli Chen , Xingfa Chen , Tianqi Yu , Huyi Yu , Kaien Li , Bin Li , Shibin Yin . Synergized oxygen vacancies with Mn2O3@CeO2 heterojunction as high current density catalysts for Li–O2 batteries. Chinese Journal of Structural Chemistry, 2023, 42(11): 100171-100171. doi: 10.1016/j.cjsc.2023.100171
Shengwen Guan , Zhaotong Wei , Ningxu Han , Yude Wei , Bin Xu , Ming Wang , Junjuan Shi . Construction of metallo-complexes with 2,2′:6′,2″-terpyridine substituted triphenylamine in different modified positions and their photophysical properties. Chinese Chemical Letters, 2024, 35(7): 109348-. doi: 10.1016/j.cclet.2023.109348
Maomao Liu , Guizeng Liang , Ningce Zhang , Tao Li , Lipeng Diao , Ping Lu , Xiaoliang Zhao , Daohao Li , Dongjiang Yang . Electron-rich Ni2+ in Ni3S2 boosting electrocatalytic CO2 reduction to formate and syngas. Chinese Journal of Structural Chemistry, 2024, 43(8): 100359-100359. doi: 10.1016/j.cjsc.2024.100359
Wenlong LI , Xinyu JIA , Jie LING , Mengdan MA , Anning ZHOU . Photothermal catalytic CO2 hydrogenation over a Mg-doped In2O3-x catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 919-929. doi: 10.11862/CJIC.20230421
Xiangyuan Zhao , Jinjin Wang , Jinzhao Kang , Xiaomei Wang , Hong Yu , Cheng-Feng Du . Ni nanoparticles anchoring on vacuum treated Mo2TiC2Tx MXene for enhanced hydrogen evolution activity. Chinese Journal of Structural Chemistry, 2023, 42(10): 100159-100159. doi: 10.1016/j.cjsc.2023.100159
Zizhuo Liang , Fuming Du , Ning Zhao , Xiangxin Guo . Revealing the reason for the unsuccessful fabrication of Li3Zr2Si2PO12 by solid state reaction. Chinese Journal of Structural Chemistry, 2023, 42(11): 100108-100108. doi: 10.1016/j.cjsc.2023.100108
Anqiu LIU , Long LIN , Dezhi ZHANG , Junyu LEI , Kefeng WANG , Wei ZHANG , Junpeng ZHUANG , Haijun HAO . Synthesis, structures, and catalytic activity of aluminum and zinc complexes chelated by 2-((2,6-dimethylphenyl)amino)ethanolate. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 791-798. doi: 10.11862/CJIC.20230424
Yubang Li , Xixi Hu , Daiqian Xie . The microscopic formation mechanism of O + H2 products from photodissociation of H2O. Chinese Journal of Structural Chemistry, 2024, 43(5): 100274-100274. doi: 10.1016/j.cjsc.2024.100274
Yinglian LI , Chengcheng ZHANG , Xinyu ZHANG , Xinyi WANG . Spin crossover in [Co(pytpy)2]2+ complexes modified by organosulfonate anions. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1162-1172. doi: 10.11862/CJIC.20240087
Yang Liu , Yan Liu , Kaiyin Yang , Zhiruo Zhang , Wenbo Zhang , Bingyou Yang , Hua Li , Lixia Chen . A selective HK2 degrader suppresses SW480 cancer cell growth by degrading HK2. Chinese Chemical Letters, 2024, 35(8): 109264-. doi: 10.1016/j.cclet.2023.109264
Xin Li , Wanting Fu , Ruiqing Guan , Yue Yuan , Qinmei Zhong , Gang Yao , Sheng-Tao Yang , Liandong Jing , Song Bai . Nucleophiles promotes the decomposition of electrophilic functional groups of tetracycline in ZVI/H2O2 system: Efficiency and mechanism. Chinese Chemical Letters, 2024, 35(10): 109625-. doi: 10.1016/j.cclet.2024.109625
Kangmin Wang , Liqiu Wan , Jingyu Wang , Chunlin Zhou , Ke Yang , Liang Zhou , Bijin Li . Multifunctional 2-(2′-hydroxyphenyl)benzoxazoles: Ready synthesis, mechanochromism, fluorescence imaging, and OLEDs. Chinese Chemical Letters, 2024, 35(10): 109554-. doi: 10.1016/j.cclet.2024.109554
Tong Zhou , Xue Liu , Liang Zhao , Mingtao Qiao , Wanying Lei . Efficient Photocatalytic H2O2 Production and Cr(VI) Reduction over a Hierarchical Ti3C2/In4SnS8 Schottky Junction. Acta Physico-Chimica Sinica, 2024, 40(10): 2309020-. doi: 10.3866/PKU.WHXB202309020