Home

Citation: Su Ke-He, Wei Jun, Hu Xiao-Ling, Yue Hong, Lv Ling, Wang Yu-Bin, Wen Zhen-Yi. Core Electronic Correlation Modifications to G2 and G2(QCL) Theories[J]. Acta Physico-Chimica Sinica, ;2000, 16(11): 972-980. doi: 10.3866/PKU.WHXB20001104 shu

Core Electronic Correlation Modifications to G2 and G2(QCL) Theories

1.
Departiment of Chemical Engineering,Northwestem Polytechnical Unicerstiy,Xi'an,Shaanxi 710072

Received Date: 21 February 2000
Available Online: 15 November 2000

In addition to our previous work of G2(ful) in Ref.[8],we proposed a further core electronic correlation modifieation at MP2/6-31G(d) level to G2(QCI),namely G2(QCI/ful),and that at MP2/6-311G(d,p) level to G2 and G2(QCI) theories,namely G2(fu2) and G2(QCI/fu2).The latter would need no additional calculation if the geometry is optimized at MP2(full)/6-311G(d,p) level/The modification energies,ΔE(fu2),were calculated via eq. ΔE(ful)=E[MP2](full)/6-31G(d)]-E[MP2(FC)/6-31G(d)] ΔE(fu2)=E[MP2](fu2)/6-311G(d,p)]-E[MP2(FC)/6-311G(d,p)] G2 and G2(QCI) theories were modified via eq. E[G2(fu2)]=E(G2)=ΔE(fu2)-HLC(G2)=HLC[G2(fu2)] E[G2(QCI/ful)]=E[G2(QCI)]+ΔE(ful)-HLC[G2(QCI)]+HLC[G2(QCI/ful)] E[G2(QCI/fu2)]=E[G2(QCI)]+ΔE(fu2)-HLC[G2(QCI)]+HLC[G2(QCI/fu2)] where, HLC[G2(fu2)]=-0.19nα-4.32nβ HLC[G2(QCI/ful)]=-0.19nα-4.77nβ HLC[G2(QCI/fu2)]=-0.19nα-4.65nβ It has been shown that the empirical High-Level-Correction(HLC) to either of the original G2 or G2(QCI) theory was reduced.G2(fu2) did not improve the over-all accuracy for the 125 G2-l test set reaction energies,however both G2(QCI/ful) and G2(QCI/fu2) did.The average absolute deviations (AAD) for the 125 reaction energse in the G2-l test set were reduced from 4.97 forG2(QCI) to 4.74 for G2(QCI/ful) and to 4.81kJ mol-1 for G2(QCI/fu2).The AAD was5.11 for G(fu2) compared with 5.09kJ mol-1 for G2.The reason for the larger AAD of G2(fu2) is probably due to that we did not use the better geometry of MP2(full)/6-311G(d,p) as presented in Ref.[11],and the 6-311G basis sets was somewhat unsatisfactory to describe both of the first-an secone-row atoms as had been criticized in Ref.[9].
- G2 theory,
- G2(QCI) theory,
- Core electronic correlation,
- G2(fu2),
- G2(QCI/ful),
- G2(QCI/fu2)
1. [1]
  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
2. [2]
  Xuejiao Wang , Suiying Dong , Kezhen Qi , Vadim Popkov , Xianglin Xiang . Photocatalytic CO₂ Reduction by Modified g-C₃N₄. Acta Physico-Chimica Sinica, 2024, 40(12): 2408005-0. doi: 10.3866/PKU.WHXB202408005
3. [3]
  Jiajun Wang , Guolin Yi , Shengling Guo , Jianing Wang , Shujuan Li , Ke Xu , Weiyi Wang , Shulai Lei . Computational design of bimetallic TM₂@g-C₉N₄ electrocatalysts for enhanced CO reduction toward C₂ products. Chinese Chemical Letters, 2024, 35(7): 109050-. doi: 10.1016/j.cclet.2023.109050
4. [4]
  Qi Wu , Changhua Wang , Yingying Li , Xintong Zhang . Enhanced photocatalytic synthesis of H₂O₂ by triplet electron transfer at g-C₃N₄@BN van der Waals heterojunction interface. Acta Physico-Chimica Sinica, 2025, 41(9): 100107-0. doi: 10.1016/j.actphy.2025.100107
5. [5]
  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
6. [6]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
7. [7]
  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
8. [8]
  Guoqiang Chen , Zixuan Zheng , Wei Zhong , Guohong Wang , Xinhe Wu . Molten Intermediate Transportation-Oriented Synthesis of Amino-Rich g-C₃N₄ Nanosheets for Efficient Photocatalytic H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(11): 2406021-0. doi: 10.3866/PKU.WHXB202406021
9. [9]
  Wei Zhong , Dan Zheng , Yuanxin Ou , Aiyun Meng , Yaorong Su . Simultaneously Improving Inter-Plane Crystallization and Incorporating K Atoms in g-C₃N₄ Photocatalyst for Highly-Efficient H₂O₂ Photosynthesis. Acta Physico-Chimica Sinica, 2024, 40(11): 2406005-0. doi: 10.3866/PKU.WHXB202406005
10. [10]
  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
11. [11]
  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
12. [12]
  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
13. [13]
  Menglan Wei , Xiaoxia Ou , Yimeng Wang , Mengyuan Zhang , Fei Teng , Kaixuan Wang . S-scheme heterojunction g-C₃N₄/Bi₂WO₆ highly efficient degradation of levofloxacin: performance, mechanism and degradation pathway. Acta Physico-Chimica Sinica, 2025, 41(9): 100105-0. doi: 10.1016/j.actphy.2025.100105
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): 2408002-0. doi: 10.3866/PKU.WHXB202408002
15. [15]
  Heng Chen , Longhui Nie , Kai Xu , Yiqiong Yang , Caihong Fang . Remarkable Photocatalytic H₂O₂ Production Efficiency over Ultrathin g-C₃N₄ Nanosheet with Large Surface Area and Enhanced Crystallinity by Two-Step Calcination. Acta Physico-Chimica Sinica, 2024, 40(11): 2406019-0. doi: 10.3866/PKU.WHXB202406019
16. [16]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d-Band Center Regulated O₂ Adsorption on Transition Metal Single Atoms Loaded COF: A DFT Study. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-0. doi: 10.3866/PKU.WHXB202407013
17. [17]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
18. [18]
  Qunlong Zhang , Jingyi Kang , Jingwen Wang , Tiancheng Tan , Zhaoyong Lu . Divergent total synthesis of sesquiterpene (hydro)quinone meroterpenoids dysideanones A and E–G. Chinese Chemical Letters, 2025, 36(3): 109915-. doi: 10.1016/j.cclet.2024.109915
19. [19]
  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
20. [20]
  Yang Liu , Leilei Zhang , Kaixuan Liu , Ling-Ling Wu , Hai-Yu Hu . Penicillin G acylase-responsive near-infrared fluorescent probe: Unravelling biofilm regulation and combating bacterial infections. Chinese Chemical Letters, 2024, 35(11): 109759-. doi: 10.1016/j.cclet.2024.109759

Get Citation

PDF

XML

Metrics

PDF Downloads(2180)
Abstract views(3048)
HTML views(81)

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

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return