Citation: Su Ke-He, Wei Jun, Hu Xiao-Ling, Yue Hong, Lv Ling, Wang Yu-Bin, Wen Zhen-Yi. G3(QCI) Model Chemistry Theoretical Procedures[J]. Acta Physico-Chimica Sinica, ;2000, 16(11): 1003-1012. doi: 10.3866/PKU.WHXB20001109 shu

G3(QCI) Model Chemistry Theoretical Procedures

1.
Department of Chemical Engineering,Northwestern Polytechnical University,Xi'an 710072

Received Date: 16 March 2000
Available Online: 15 November 2000

G3(QCI) model chemistry,which eliminates the uncertainties of basis sets and theoretical methods extrapolation approximations,is defined via eq.: E0[G3(QCI)]=E[QCISD(T,FC)/G3large]＋Δ E(full)＋ E(SO)＋ E(ZPE)＋ E(HLC) where the electronic energy E[QCISD(T,FC)/G3large] is directly calculated at QCISD(T,FC)/G3large level,the core electron correlation energyΔ E(full) is calculated at MP2/6-31G(d) (denoted as fu1) or MP2/6-311G(d,p) (denoted as fu2) level and the spin-orbit coupling E(SO) for atomic species is from the experiments as what has been done in the G3[2] theory.Four varieties of G2(QCI) model chemistry theoretical procedure,namely G3(qCI/fu1),G3(qCI/fu2),G3(QCI/fu1)//B3PW91;G3(QCI/fu2)//B3PW91,are proposed and tested with the G2-1 test set.The E(HLC)'s have been defined and optimized in the same manner as in G2 theory,which are -3.024na-5.397nβ on molecules and -2.085na-5.636nβ on atomic species for G3(QCI/fi1),-3.085na-5.478nβ on molecules and -1.885na-5.466nβ on atomic species for G3(QCI/fu2),-2.495na-5.478nβ on molecules and -1.70na-5.584nβ on atomic species for G3(QCI/ful)//B3PW91 and -2.670na-5.380nβ on molecules and -1.923na-5.465nβ on atomic species for G3(QCI/fu2)//B3PW91.The over-all accuracy is close to that of the G3 or G3/B3LYP method published in literature.The average absolute deviations on the G2-1 test set for these models are 4.37,4.39,4.06 and 4.02kJ mol-1,respectively,compared with 4.27 for G3 and 4.05 for G3//B3LYP on the same G2-1 test set.These results show further that the additivity or extrapolation approximation in the G3 theory is valid.However,the non-additive G3(QCI) procedures,which would be about four times of computer time consuming,in this work has been shown more reliable in the energy calculation of species at non-equiliberum geometry.Yhe maximum deveation of all of the four G3(QCI)'s occurs on the electronic affinity of the oxygen atom,e.g.-16.7 for G3(QCI/fu1) and -16.9kJ mol-1 for others compared with 17.6 for G3 and 18.4kJ mol-1 for G3//B3LYP on the electronic affinity of NH radical.In addition,this work suggests that the G3large basis sets for the first-row atoms are too small or the level of core-electronic energy calculations for the anions are too low since most of the larger errors are in the respective electronic affinities and this need to be further studied.
- Model chemistry,
- Theoretical procedures,
- G3(QCI/fu1),
- G3(QCI/fu2),
- G3(QCI/fu1)//B3PW91
1. [1]
  Xuejiao Wang , Suiying Dong , Kezhen Qi , Vadim Popkov , Xianglin Xiang . Photocatalytic CO₂ Reduction by Modified g-C₃N₄. Acta Physico-Chimica Sinica, 2024, 40(12): 2408005-. doi: 10.3866/PKU.WHXB202408005
2. [2]
  Liang Ma , Zhou Li , Zhiqiang Jiang , Xiaofeng Wu , Shixin Chang , Sónia A. C. Carabineiro , Kangle Lv . Effect of precursors on the structure and photocatalytic performance of g-C3N4 for NO oxidation and CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(11): 100416-100416. doi: 10.1016/j.cjsc.2024.100416
3. [3]
  Ran Yu , Chen Hu , Ruili Guo , Ruonan Liu , Lixing Xia , Cenyu Yang , Jianglan Shui . 杂多酸H₃PW₁₂O₄₀高效催化MgH₂储氢. Acta Physico-Chimica Sinica, 2025, 41(1): 2308032-. doi: 10.3866/PKU.WHXB202308032
4. [4]
  Zhi Zhu , Xiaohan Xing , Qi Qi , Wenjing Shen , Hongyue Wu , Dongyi Li , Binrong Li , Jialin Liang , Xu Tang , Jun Zhao , Hongping Li , Pengwei Huo . Fabrication of graphene modified CeO2/g-C3N4 heterostructures for photocatalytic degradation of organic pollutants. Chinese Journal of Structural Chemistry, 2023, 42(12): 100194-100194. doi: 10.1016/j.cjsc.2023.100194
5. [5]
  Qingwang LIU . MoS₂/Ag/g-C₃N₄ Z-scheme heterojunction: Preparation and photocatalytic performance. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 821-832. doi: 10.11862/CJIC.20240148
6. [6]
  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/Ti₃C₂T_x Schottky junction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1123-1134. doi: 10.11862/CJIC.20230477
7. [7]
  Jingfeng Lan , Li Wu , Guangnong Lu , Liu Yang , Xiaolong Li , Xiangyang Xu , Yongwen Shen , E Yu . Application of 3E Method in the Negative List Management System in Teaching Laboratory. University Chemistry, 2024, 39(4): 54-61. doi: 10.3866/PKU.DXHX202310130
8. [8]
  Wei Zhong , Dan Zheng , Yuanxin Ou , Aiyun Meng , Yaorong Su . K原子掺杂高度面间结晶的g-C₃N₄光催化剂及其高效H₂O₂光合成. Acta Physico-Chimica Sinica, 2024, 40(11): 2406005-. doi: 10.3866/PKU.WHXB202406005
9. [9]
  Guoqiang Chen , Zixuan Zheng , Wei Zhong , Guohong Wang , Xinhe Wu . 熔融中间体运输导向合成富氨基g-C₃N₄纳米片用于高效光催化产H₂O₂. Acta Physico-Chimica Sinica, 2024, 40(11): 2406021-. doi: 10.3866/PKU.WHXB202406021
10. [10]
  Kai Han , Guohui Dong , Ishaaq Saeed , Tingting Dong , Chenyang Xiao . Morphology and photocatalytic tetracycline degradation of g-C3N4 optimized by the coal gangue. Chinese Journal of Structural Chemistry, 2024, 43(2): 100208-100208. doi: 10.1016/j.cjsc.2023.100208
11. [11]
  Yanghanbin Zhang , Dongxiao Wen , Wei Sun , Jiahe Peng , Dezhong Yu , Xin Li , Yang Qu , Jizhou Jiang . State-of-the-art evolution of g-C3N4-based photocatalytic applications: A critical review. Chinese Journal of Structural Chemistry, 2024, 43(12): 100469-100469. doi: 10.1016/j.cjsc.2024.100469
12. [12]
  Hualin Jiang , Wenxi Ye , Huitao Zhen , Xubiao Luo , Vyacheslav Fominski , Long Ye , Pinghua Chen . Novel 3D-on-2D g-C₃N₄/AgI._x._y heterojunction photocatalyst for simultaneous and stoichiometric production of H₂ and H₂O₂ from water splitting under visible light. Chinese Chemical Letters, 2025, 36(2): 109984-. doi: 10.1016/j.cclet.2024.109984
13. [13]
  Xin Jiang , Han Jiang , Yimin Tang , Huizhu Zhang , Libin Yang , Xiuwen Wang , Bing Zhao . g-C₃N₄/TiO_2-X heterojunction with high-efficiency carrier separation and multiple charge transfer paths for ultrasensitive SERS sensing. Chinese Chemical Letters, 2024, 35(10): 109415-. doi: 10.1016/j.cclet.2023.109415
14. [14]
  Jianyu Qin , Yuejiao An , Yanfeng Zhang . In Situ Assembled ZnWO₄/g-C₃N₄ S-Scheme Heterojunction with Nitrogen Defect for CO₂ Photoreduction. Acta Physico-Chimica Sinica, 2024, 40(12): 2408002-. doi: 10.3866/PKU.WHXB202408002
15. [15]
  Xiaoming Fu , Haibo Huang , Guogang Tang , Jingmin Zhang , Junyue Sheng , Hua Tang . Recent advances in g-C3N4-based direct Z-scheme photocatalysts for environmental and energy applications. Chinese Journal of Structural Chemistry, 2024, 43(2): 100214-100214. doi: 10.1016/j.cjsc.2024.100214
16. [16]
  Guangming YIN , Huaiyao WANG , Jianhua ZHENG , Xinyue DONG , Jian LI , Yi'nan SUN , Yiming GAO , Bingbing WANG . Preparation and photocatalytic degradation performance of Ag/protonated g-C₃N₄ nanorod materials. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1491-1500. doi: 10.11862/CJIC.20240086
17. [17]
  Ke Zhang , Yajing Wei , Linhua Xie , Sha Kang , Fei Li , Chuanyi Wang . Amorphous titanium carbide on N-defective g-C₃N₅ for high-efficiency photocatalytic NO removal. Chinese Chemical Letters, 2025, 36(3): 110086-. doi: 10.1016/j.cclet.2024.110086
18. [18]
  Yingqi BAI , Hua ZHAO , Huipeng LI , Xinran REN , Jun LI . Perovskite LaCoO₃/g-C₃N₄ heterojunction: Construction and photocatalytic degradation properties. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 480-490. doi: 10.11862/CJIC.20240259
19. [19]
  Heng Chen , Longhui Nie , Kai Xu , Yiqiong Yang , Caihong Fang . 两步焙烧法制备大比表面积和结晶性增强超薄g-C₃N₄纳米片及其高效光催化产H₂O₂. Acta Physico-Chimica Sinica, 2024, 40(11): 2406019-. doi: 10.3866/PKU.WHXB202406019
20. [20]
  Xueli Mu , Lingli Han , Tao Liu . Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon: Designing a Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 68-75. doi: 10.12461/PKU.DXHX202404057

Get Citation

PDF

XML

Metrics

PDF Downloads(2274)
Abstract views(3885)
HTML views(67)

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