针对原子轨道对称性匹配原则的分层次教学研究

doi:10.3866/PKU.DXHX202112073

Abstract

Abstract:

In the teaching of general chemistry, structural chemistry for undergraduates majored in chemistry and quantum chemistry for postgraduates, molecular orbital theory is involved to some extent. Among them, the symmetry of atomic orbitals involved in the combination of molecular orbitals is important, but many students cannot clearly understand it. To solve this problem, we adopt the method of progressive teaching of the molecular orbital theory in different basic courses: during the teaching of general chemistry, it is explained based on the symmetrical elements of atomic orbitals; in the course of structural chemistry, it is interpreted from the perspective of group representation theory; in the quantum chemistry course for graduate students, the molecular orbital coefficients are solved by Roothaan equation for verification by taking H₂S as the example. Thus, students are guided step-by-step to understand the principle of atomic orbital symmetry matching in the combination of molecular orbitals.

Key words: Symmetry matching of atomic orbital, Molecular orbital theory, Multi-level teaching

Guanghui Chen, Xinming Du, Wangqiang Lin, Li Ma, Kun Jiang. Study of Multi-Level Teaching on the Principle of Symmetry-Adapted Atomic Orbitals[J].University Chemistry, 2022, 37(11): 2112073.

Figures/Tables 8

References 25

1	周伟良. 化学通报, 1983, (11), 40.
2	北京师范大学; 华中师范大学; 南京师范大学. 无机化学(上), 北京: 高等教育出版社, 1986, 275
3	宋天佑; 程鹏; 徐家宁; 张丽荣. 无机化学(上册), 第4版北京: 高等教育出版社, 2019, 215
4	麦松威; 周公度; 李伟基. 高等无机结构化学, 第2版北京: 北京大学出版社, 2006, 66
5	杨玉琴; 倪娟. 化学教育, 2019, 40 (23), 23.
6	孟祥军; 石瑾; 王秀阁. 化学教育, 2021, 42 (10), 29.
7	Mulliken R. S. Phys. Rev. 1928, 32 (2), 186. doi: 10.1103/PhysRev.32.186
8	Hund F. Z. Physik. 1927, 40, 742. doi: 10.1007/BF01400234
9	Hartree D. R. Proc. Cambridge Phil. Soc. 1928, 24, 111. doi: 10.1017/S0305004100011920
10	Fock V. Z. Phys. 1930, 61, 126.
11	Roothaan C. C. Rev. Mod. Phys. 1951, 23, 69. doi: 10.1103/RevModPhys.23.69
12	陈光巨; 黄元河. 量子化学, 上海: 华东理工大学出版社, 2008, 208
13	宋天佑; 程鹏; 王杏乔; 徐家宁. 无机化学(上册), 第4版北京: 高等教育出版社, 2019, 149
14	江元生. 结构化学, 第1版北京: 高等教育出版社, 2000, 32
15	刘克文. 大学化学, 1992, 7 (2), 20.
16	潘道皑. 物质结构, 第2版北京: 高等教育出版社, 2012, 182
17	Mulliken R. S. Chem. Rev. 1930, 6 (4), 503. doi: 10.1021/cr60024a005
18	王荣顺. 结构化学, 第1版北京: 高等教育出版社, 2003, 99
19	陈慧兰. 高等无机化学, 第1版北京: 高等教育出版社, 2005, 27
20	Carter, R. L. Molecular Symmetry and Group Theory. Wiley: New York, USA, 1998; p. 126.
21	高松. 分子对称性群, 第1版北京: 北京大学出版社, 1996, 214
22	周公度; 段连运. 结构化学基础, 第5版北京: 北京大学出版社, 2017, 149
23	肖鹤鸣. 群论基础及其化学应用, 北京: 兵器工业出版社, 1986, 87
24	帅志刚. 科学通报, 2018, 63 (33), 3394.
25	Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 16, Revision A. 03; Gaussian: Wallingford, CT, USA, 2016.

?_a	可与?_a组合的?_b	不可与?_a组合的?_b
s	s、p_z、d_z2	p_x、p_y、d_x2?y2、d_xy、d_yz、d_xz
p_z	s、p_z、d_z2	p_x、p_y、d_x2?y2、d_xy、d_yz、d_xz
p_x	p_x、d_xz	s、p_z、p_y、d_x2?y2、d_z2、d_xy、d_yz
p_y	p_y、d_yz	s、p_x、p_z、d_x2?y2、d_z2、d_xy、d_xz
d_xz	p_x、d_xz	s、p_y、p_z、d_x2?y2、d_z2、d_xy、d_yz
d_yz	p_y、d_yz	s、p_x、p_z、d_x2?y2、d_z2、d_xy、d_xz
d_xy	d_xy	s、p_x、p_y、p_z、d_x2?y2、d_z2、d_yz、d_xz
d_x2?y2	d_x2?y2	s、p_x、p_y、p_z、d_z2、d_xy、d_xz、d_yz
d_z2	s、p_z、d_z2	p_x、p_y、d_x2?y2、d_yz、d_xy、d_xz

C_2v	E	C₂	σ_v(xz)	σ_v(yz)
χ	2	0	0	2

C_2v	E	C₂	σ_v(xz)	σ_v(yz)	基函数(一次)	基函数(二次)
A₁	1	1	1	1	z	x²、y²、z²
A₂	1	1	?1	?1		xy
B₁	1	?1	1	?1	x	xz
B₂	1	?1	?1	1	y	yz

原子轨道编号	原子	原子轨道	分子轨道系数^a
原子轨道编号	原子	原子轨道	[6] (A₁)–O ?0.897	[7] (B₂)–O ?0.543	[8] (A₁)–O ?0.362	[9] (B₁)–O ?0.274	[10] (A₁)–V 0.488	[11] (B₂)–V 0.547
1	1-S	1s	0.083	0.000	0.042	0.000	?0.045	0.000
2	1-S	2s	?0.284	0.000	?0.132	0.000	0.127	0.000
3	1-S	2p_x	0.000	0.000	0.000	?0.314	0.000	0.000
4	1-S	2p_y	0.000	?0.192	0.000	0.000	0.000	?0.292
5	1-S	2p_z	0.048	0.000	?0.238	0.000	?0.228	0.000
6	1-S	3s	0.793	0.000	0.596	0.000	?0.821	0.000
7	1-S	3p_x	0.000	0.000	0.000	1.034	0.000	0.000
8	1-S	3p_y	0.000	0.518	0.000	0.000	0.000	1.124
9	1-S	3p_z	?0.118	0.000	0.729	0.000	0.873	0.000
10	2-H	1s	0.215	0.470	?0.332	0.000	0.814	?0.756
11	3-H	1s	0.215	?0.470	?0.332	0.000	0.814	0.756

[1]	Chengtian Liang, Boyuan Zheng, Ning Fang. Analysis of Coordination Chemistry Test Questions in the 38th China Chemistry Olympiad (Preliminary Round) [J]. University Chemistry, 2025, 40(8): 394-400.
[2]	Yu Gao, Xiaoxiao Wang, Yingying Li, Shengli Chen. Molecular Orbital Theory Description and Computational Study of Ion-Coupled Electron Transfer in Olivine-Type Materials [J]. University Chemistry, 2024, 39(12): 369-377.
[3]	Chi Zhang, Suqi Wu, An Liu, Wei Zhang, Xiao Wei. Application of Team-Based Learning Teaching Method in Inorganic Chemistry Course: the Design Case of Inorganic Chemistry Teaching in Chemistry “101 Plan” [J]. University Chemistry, 2024, 39(10): 89-95.
[4]	Zhexuan Song, Yang Hu, Xiangyu Wu, Jing Xie. Comment and Improvement on "Understanding the Effect of Solvents on the Nucleophilicity of CH₃O⁻/CH₃S⁻ Using Quantum Chemical Calculations" [J]. University Chemistry, 2023, 38(9): 280-286.
[5]	Fengyi Liu, Yi Zhong, Weina Wang, Wenliang Wang. Application of Multireference ab initio Calculation in Teaching of Structure and Bonding Nature of 2nd Row Diatomic Molecules [J]. University Chemistry, 2023, 38(9): 308-312.
[6]	Zhenzhen Xue, Jie Pan, Guoming Wang. Application of PBL Methodology in the Teaching of Hückel Molecular Orbital Theory in Structural Chemistry [J]. University Chemistry, 2023, 38(12): 274-278.
[7]	Wenhua Xu, Anyang Li, Kefen Yue. Bonding Analysis of AB₄-Type Oxyacid Negative Ions of Main Group Elements: A Recommendation of a Research-Oriented Computational Chemistry Experiment [J]. University Chemistry, 2022, 37(2): 2108101-.
[8]	Yichi Zhang, Hua Hou, Baoshan Wang. A Modified Hückel Molecular Orbital Model to Predict the Structure of Cyclo[2n]carbons [J]. University Chemistry, 2022, 37(1): 2104033-.
[9]	Yun Wang, Lin Zhuang. To Take the Development of Students as the Focus and Teach Students According to Their Aptitude: The College of Chemistry and Molecular Sciences in Wuhan University Explores the Multi-Level Teaching of Professional Core Courses [J]. University Chemistry, 2021, 36(5): 2009002-.
[10]	Dan WANG. Application of Simplified Hückel Molecular Orbital Theory to Judge the Geometric Configuration of H₄ and Its Molecular Ions [J]. University Chemistry, 2018, 33(3): 84-86.
[11]	Li RAO,Yanliang REN,Jian WAN,Yongjian LI. A Modern Information Technology Based "Flipped Classroom" Design of "Particle in One-Dimensional Box Theory" and "HMO Theory" Instruction [J]. University Chemistry, 2018, 33(11): 34-41.
[12]	Yu-Fen ZHOU,Yan-Ju YANG,Bo-Tao TENG. Application of Computational Chemistry into the Teaching of Molecular Orbital Theory [J]. University Chemistry, 2017, 32(10): 61-66.
[13]	Xi CHEN,Juan-Feng LU. Discussion on the Nitric Oxide Formation Reaction [J]. University Chemistry, 2016, 31(9): 83-86.
[14]	Jing Huanwang. An Approximation Formula for Predicting the Molecular Spectra of Conjugated Molecules [J]. University Chemistry, 2015, 30(2): 69-73.

Study of Multi-Level Teaching on the Principle of Symmetry-Adapted Atomic Orbitals

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 8

References 25

Related Articles 14

Metrics

Recommended 0