Register
ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1998,Vol.14>> Issue(06)>> 544-547     doi: 10.3866/PKU.WHXB19980612         中文摘要
Mechanism of the Isomerization of Nitryl Hydride
Hu Hai-Quan
Department of Physics,Liaocheng Teacher's College,Liaocheng 252059
Full text: PDF (486KB) HTML Export: BibTeX | EndNote (RIS)

The isomerization of singlet, nitryl hydride (HNO2) has been studied by using ab initio method at MP2 level with 6-31G* basis set. The calculation indicates that the reaction is exothermic by 10.8kJ.mol-1, the energy barrier is 227.9kJ•mol-1, and nitryl hydride is not easily isomerized to trans-HONO.



Keywords: Ab initio   Nitryl hydride   Isomerization  
Received: 1997-08-14 Accepted: 1997-09-29 Publication Date (Web): 1998-06-15
Corresponding Authors: Hu Hai-Quan Email:


Cite this article: Hu Hai-Quan. Mechanism of the Isomerization of Nitryl Hydride[J]. Acta Phys. -Chim. Sin., 1998,14 (06): 544-547.    doi: 10.3866/PKU.WHXB19980612
1. YUAN Shu-Wei, LÜ Rong, YU An-Chi.Photoisomerization Kinetics of IR125 and HDITCP in Ionic Liquids with Different Cation Alkyl Chain Lengths[J]. Acta Phys. -Chim. Sin., 2014,30(5): 987-993
2. YU Hai-Ling, ZHANG Meng-Ying, HONG Bo, CHENG Zhi Qiang, WANG Jiao, TIAN Dong-Mei, QIU Yong-Qing.Nonlinear Optical Properties of Green Fluorescent Protein Chromophore Coupled Diradicals[J]. Acta Phys. -Chim. Sin., 2013,29(12): 2543-2550
3. ZHANG Jin-Gui, QIAN Wei-Zhong, TANG Xiao-Ping, SHEN Kui, WANG Tong, HUANG Xiao-Fan, WEI Fei.Influence of Catalyst Acidity on Dealkylation, Isomerization and Alkylation in MTA Process[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1281-1288
4. LI Ling-Ling, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-WenP.Isomerization Mechanismof Xylene Catalyzed by H-ZSM-5 Molecular Sieve[J]. Acta Phys. -Chim. Sin., 2013,29(04): 754-762
5. CAI Kai-Cong, LIU Shan-Hong, LIU Di-Wen, LIN Shen.Secondary Structure and Vibrational Spectral Feature of Alanine Dipeptide[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1837-1842
6. MA Li-Juan, WANG Jian-Feng, JIA Jian-feng, WU Hai-Shun.Hydrogen Storage Properties of B12Sc4 and B12Ti4 Clusters[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1854-1860
7. MA Chi-Cheng, PU Min, WEI Min, LI Jun-Nan, LI Zhi-Hong.Two Possible Photoreaction Pathways on the L-Valine Optical Isomerization[J]. Acta Phys. -Chim. Sin., 2012,28(08): 1830-1836
8. GUO Xiao-Nan, DU Rui, ZHAO Yan-Ying, PEI Ke-Mei, WANG Hui-Gang, ZHENG Xu-Ming.Dynamic Structures of 2-Thiopyrimidone and 2-Thiopyridone in B-Band Absorptions[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1570-1578
9. QIU Yi-Xiang, WANG Shu-Guang.Electronic Structures of Group IB Metal-Ethylene Complexes [N{(Me)C(Ph)N}2]M-C2H4 (M=Cu, Ag, Au)[J]. Acta Phys. -Chim. Sin., 2012,28(04): 811-817
10. MIAO Yan-Lin, SUN Huai, WANG Lin, SUN Ying-Xin.Predicting Hydrogen Storage Performances in Porous Aromatic Frameworks Containing Carboxylate Functional Groups with Divalent Metallic Cations[J]. Acta Phys. -Chim. Sin., 2012,28(03): 547-554
11. GONG Liang-Fa, WU Xin-Min, LI Wei, QI Chuan-Song.Stability and Aromaticity of XB6+ (X=C, Si, Ge, Sn, Pb) Clusters[J]. Acta Phys. -Chim. Sin., 2011,27(04): 831-836
12. LIU Yan, WANG Fang-Fang, YU Chun-Yang, LIU Cui, Gong Li-Dong, YANG Zhong-Zhi.Structures and Binding Energies of Sr2+/Ba2+-Water Systems by Ab initio and ABEEM/MM Method[J]. Acta Phys. -Chim. Sin., 2011,27(02): 379-387
13. WU Li-Xia, YU Feng, LIU Jing, DAI Jing-Hua, ZHOU Xiao-Guo, LIU Shi-Lin.Ab initioMolecular Dynamics Investigation on the Production Channels for the Reaction of O- with CH3F[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2331-2336
14. SONG Hua, DONG Peng-Fei, ZHANG Xu.Effect of Al Content on the n-Pentane Isomerization of the Solid Superacid Pt-SO2-4 /ZrO2-Al2O3[J]. Acta Phys. -Chim. Sin., 2010,26(08): 2229-2234
15. SHEN Qian, GAN Lin, LIU Song, CAO Yang, WANG Zhen-Xing, HUI Jing-Shu, GUO Xue-Feng.Reversible Photomodulation of Organic Transistor Performance by Conformation-Induced Capacitive Coupling[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1941-1946
16. WANG Luo-Xin, XU Jie, ZOU Han-Tao, YI Chang-Hai.Effect of Chirality and Size on the Thermal Decomposition of Nitromethane Confined inside Single-Walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2010,26(03): 721-726
17. GUO Ci, LIU Cui, YANG Zhong-Zhi.Mobility of Na+ in a G-Quadruplex[J]. Acta Phys. -Chim. Sin., 2010,26(02): 478-486
18. WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin.cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2010,26(01): 149-154
19. XU Xiao-Fang, GAO Fang, LI Hong-Ru, ZHANG Sheng-Tao.Excited State Intramolecular Proton Transfer of a Chromophore Linked to Benzotriazole Derivatives[J]. Acta Phys. -Chim. Sin., 2010,26(01): 131-140
20. WANG Yong-Xia, DUAN Xue-Mei, Wang Qin, LIU Jing-Yao.Direct Ab initio Dynamics on the Reaction o fMethanethiol and Hydrogen Atom[J]. Acta Phys. -Chim. Sin., 2010,26(01): 183-187
21. ZHU Yue, PU Min, HE Jing, EVANS David G..Photoisomerization Mechanism of the Trans-cis Azobenzene Sulphonate Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2296-2304
22. YANG Zhong-Zhi, LIU Yong-Jun.Calculation of the 9 Low-Energy Sructures of (H2O)11 Clusters Using the Accurate Ab Initio Method and the ABEEM/MM Model[J]. Acta Phys. -Chim. Sin., 2009,25(05): 928-934
23. LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; SUN Jia-Zhong.Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution[J]. Acta Phys. -Chim. Sin., 2009,25(01): 121-125
24. WANG Luo-Xin; TUO Xin-Lin; XU Jie; LI Song-Nian; WANG Xiao-Gong.Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1756-1760
25. MAO Shuang; TAN Ying-Xiong; PU Xue-Mei; LI Lai-Cai; TIAN An-Min.Isomerization and Conformation Transformation of Triazane[J]. Acta Phys. -Chim. Sin., 2008,24(06): 981-986
26. LI Wen-Zuo; CHENG Jian-Bo; GONG Bao-An; YU Jian-Kang; SUN Jia-Zhong.Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl[J]. Acta Phys. -Chim. Sin., 2008,24(05): 901-904
27. YAN Hui; YUAN Shi-Ling; LIU Cheng-Bu.Radical Chain Reaction of Alkene Molecule on H-terminated Si(100)-2×1 Surface[J]. Acta Phys. -Chim. Sin., 2008,24(01): 8-12
28. LI Wen-Zuo; TAN Hai-Na; XIAO Cui-Ping; GONG Bao-An; CHENG Jian-Bo.DFT Study on the Unsaturated Germylenoid H2C=GeLiCl[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1811-1814
29. WANG Hong-Tao; HAN Kui; LI Yan.Ab Initio Study on Optoelectronic Properties of [Li…X]e-[1] (X=FH, OH2, NH3)[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1468-1472
30. ZHOU Jun-Hong; ZENG Yan-Li; ZHANG Xue-Ying; MENG Ling-Peng; ZHENG Shi-Jun.Reaction Mechanisms and Topological Studies of Electron Density for IClO2 Isomerization[J]. Acta Phys. -Chim. Sin., 2007,23(08): 1229-1234
31. KAN Rong-Rong; LIU Hong-Mei; YE Yuan-Feng; LI Peng; YIN Xing; ZHAO Jian-Wei.Properties of Oligo-polyphenylene Molecular Wires under External Electric Field[J]. Acta Phys. -Chim. Sin., 2007,23(05): 671-675
32. ZHANG Shu-Dong;ZHU Xiang-Jun;WANG Yan;KONG Xiang-He.Multiphoton Ionization Mass Spectrum of Methanol Clusters and Ab Initio Calculations[J]. Acta Phys. -Chim. Sin., 2007,23(03): 379-383
33. ZHANG Shu-Qiang;WANG Ya-Qiong;ZHENG Xu-Ming.Density Functional Theory Investigation of the Photoisomerization Reaction of Nitroalkanes and Nirroaromatic Compounds[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1489-1494
34. WANG Hong-Tao;LI Yan;HAN Kui;ZHENG Zhi-Ren;WANG Bing-Qiang;LI Zhi-Ru .Ab Initio Study on Nonlinear Optical Properties of X…H2O(X=Li, Na, K)[J]. Acta Phys. -Chim. Sin., 2006,22(11): 1423-1426
35. LIANG Wan-Chun;LI Hao-Ran;HU Xing-Bang;HAN Shi-Jun.Density Functional Studies on Formamide′s Water-influenced Proton Transfer in Solution[J]. Acta Phys. -Chim. Sin., 2006,22(07): 797-803
36. LI Wen-Zuo;GONG Bao-An;CHENG Jian-Bo.DFT Study on the Unsaturated Silylenoid H2C=SiNaF[J]. Acta Phys. -Chim. Sin., 2006,22(06): 653-656
37. HU Xing-bang; LI Hao-ran; LIANG Wan-chun; HAN Shi-jun.Explore the Effect Induced by Water in the Proton Transfer Process of 5-fluorouracil[J]. Acta Phys. -Chim. Sin., 2005,21(09): 952-956
38. ZOU Jian-Wei; JIANG Yong-Jun; HU Gui-Xiang; ZENG Min; ZHUANG Shu-Lin; YU Qing-Sen.QSPR/QSAR Studies on the Physicochemical Properties and Biological Activities of Polychlorinated Biphenyls[J]. Acta Phys. -Chim. Sin., 2005,21(03): 267-272
39. Mi Jun;Feng Wen-Lin;Li Hui-Ying;Liu Kun-Hui;Pu Min.Mechanism of the Reaction H+CH2CO:G2 Calculation[J]. Acta Phys. -Chim. Sin., 2004,20(05): 483-487
40. Li Lai-Cai;Qian Yi-Ming;Zhu Yuan-Qiang;Tian An-Min.Theoretical Study on the Reaction Mechanism of the CH3 Radical with HNCO[J]. Acta Phys. -Chim. Sin., 2004,20(03): 228-232
41. Ning Bin;Fan Lou-Zhen;Zheng Li-Ping;Cao Yong;Guo Zhi-Xin.Electrochemical Properties of Methanofullerenes[J]. Acta Phys. -Chim. Sin., 2003,19(10): 917-921
42. Li Lai-Cai;Tian An-Min.Quantum Study on the Reaction Mechanism of CH3(2A′) Radicals with Ozone Reaction[J]. Acta Phys. -Chim. Sin., 2003,19(07): 626-629
43. Zhang Song;Zhu Rong-Shu;Wang Yan-Mei;Zhang Bing.A Theoretical Calculation of the Vibrational Spectra of p-xylene and Its Cation[J]. Acta Phys. -Chim. Sin., 2003,19(06): 553-556
44. Guo Ming;Zou Jian-Wei;Zhao Wen-Na;Shang Zhi-Cai;Yu Qing-Sen.Relationships between Solvent Molecule Tridimensional Electrostatic Potentials and Solubilities of Fullerene(C60) in Organic Solvents[J]. Acta Phys. -Chim. Sin., 2003,19(05): 432-435
45. Wang Zhe-Ming;Yan Zi-Feng.Skeletal Isomerization of Butene on Si, Zr-substituted Aluminum Phosphate Zeolites[J]. Acta Phys. -Chim. Sin., 2003,19(03): 216-220
46. Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Li Ze-Sheng;Sun Jia-Zhong.The Stability of Phosphaalkynes R-C≡P (R=-BH2, -CH3,-NH2, -OH) and Their Isomers[J]. Acta Phys. -Chim. Sin., 2003,19(02): 125-129
47. Ji Yong-Qiang;Feng Wen-Lin;Hao Mao-Rong;Li Hui-Ying.The Reaction Path and Varitional Rate Constant of the Reaction CH3+CH3NO2→CH4+CH2NO2[J]. Acta Phys. -Chim. Sin., 2002,18(08): 721-726
48. Zhao Wen-Na;Zou Jian-Wei;Shang Zhi-Cai;Guo Ming;Yu Qing-Sen.A QSPR Study on n-Octanol/Water Partition Coefficient of Disubstituted Benzenes:Application of Theoretical Descriptors Derived from Electrostatic Potentials[J]. Acta Phys. -Chim. Sin., 2002,18(07): 600-603
49. Li Hui-Ying;Feng Wen-Lin;Ji Yong-Qiang;Xu Zhen-Feng;Lei Ming.The Reaction Path and Variational Rate Constant of the Hydrogen Abstraction Reaction CH2O+O[3P]→CHO+OH[J]. Acta Phys. -Chim. Sin., 2002,18(05): 446-450
50. Xu Xuan;Xu Zhi-Guang;Luo Yi-Fan.Ab Inito Study on δ 1HNMR and δ 13CNMR of Taxol and It′s Molecular Geometry[J]. Acta Phys. -Chim. Sin., 2002,18(05): 420-425
51. Tan Jin-Zhi;Xiao He-Ming;Gong Xue-Dong;Li Jin-Shan.Comparison of DFT with Ab initio Method on the Study of Intermolecular Interaction of (CH3ONO2)2[J]. Acta Phys. -Chim. Sin., 2002,18(04): 307-314
52. Yang E;Zhou Li-Xin;Zhang Yong-Fan.Theoretical Study on the Interaction between β-D-ribose(RI) and Bivalent and Monovalent Cations[J]. Acta Phys. -Chim. Sin., 2002,18(03): 253-259
53. Xia Shu-ei;Sui Wei-ing;Chen Guo-hua;Xia Shao-u.Theoretical Studies on the Structures and the Vibration Spectra of Carboxymethylchitosan and Its Derivatives[J]. Acta Phys. -Chim. Sin., 2002,18(03): 248-252
54. Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong.The Structures and Relative Stabilities of HBO2 Isomers[J]. Acta Phys. -Chim. Sin., 2002,18(01): 87-90
55. Liu Jian-Jun;Feng Ji-Kang;Fu Wei;Ren Ai-Min;Liu Gui-Xia.Potential Energy Surface of 1CH2+N2O Reaction[J]. Acta Phys. -Chim. Sin., 2001,17(07): 586-593
56. Gu Xi-Bin, Wang Guang-Jun, Huang Jian-Hua, Chen Mao-Du, Han Ke-Li, He Guo-Zhong, Lou Nan-Quan.Photodissociation of 1-bromo-3-fluorobenzene and 1-bromo-4-fluorobenzene at 266 nm[J]. Acta Phys. -Chim. Sin., 2000,16(12): 1062-1066
57. Chen Bo-Zhen, Huang Ming-Bao, Su Hong-Mei, Kong Fan-Ao.Mechanism of the CH2+O2 Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(10): 869-872
58. Zhang Dong-Ju, Hu Hai-Quan, Liu Yong-Jun, Bu Yu-Xiang, Liu Cheng-Bu.Theoretical Study of Self-Exchange Electron Transfer Renctions for Co(H2O)62+/3+ System[J]. Acta Phys. -Chim. Sin., 2000,16(09): 855-859
59. Su Ke-He, Wei Jun, Hu Xiao-Ling, Yue Hong, Lv Ling, Wang Yu-Bin, Wen Zhen-Yi.High-level Ab Initio Energy Divergences between Theoretical Optimized and Experimental Geometries[J]. Acta Phys. -Chim. Sin., 2000,16(08): 718-723
60. Wu Hai-Shun, Xu Xiao-Hong, Zhang Cong-Jie.Structure and Bonding Properties of Pyramidal B5H10X[J]. Acta Phys. -Chim. Sin., 2000,16(07): 627-631
61. Cao Xiao-Yan, Wu Wei, Wang Dong, Ge Mao-Fa, Wang Dian-Xun.Hel Photoelectron Spectroscopic Study on the Electronic Structure of the Derivatives of 1,2,5-thiadiazole[J]. Acta Phys. -Chim. Sin., 2000,16(06): 491-495
62. Lei Ming, Feng Wen-Lin, Xu Zhen-Feng.Theoretical Study on Some Elementary Reactions of the Olefin Hydroformylation Cycle Catalyzed by Carbonyl Cobalt[J]. Acta Phys. -Chim. Sin., 2000,16(06): 522-526
63. Hou Hua, Wang Bao-Shan, Gu Yue-Shu.Mechanism and Kinetics of the F+NCO Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(06): 517-521
64. Shi Tu-Jin, Liu Li, Yang Da-Lin, Zhu Qi-He.Ab initio Study on Hydrogen Bonding Clusters between 1,4-dioxane and Ammonia[J]. Acta Phys. -Chim. Sin., 2000,16(05): 416-421
65. Kuang Ping-Xian, Chen Bo-Zhen, Huang Ming-Bao.Mechanism of the C(3P)H2S Reaction[J]. Acta Phys. -Chim. Sin., 2000,16(05): 389-392
66. Zhang Wen-Qin, Zhang Zhi-Ming, Zheng Yan, Wang Shu-Li, Zhao Shu-Na.Crystal Structure and Photochemical Properties of r-1,c-2,t-3,t-4-1,3-bis(4-biphenyl)-2,4-di(4-pyridyl)cyclobutane[J]. Acta Phys. -Chim. Sin., 2000,16(03): 207-213
67. Zhou Li-Xin, Mang Chao-Yong, Zhang Yong-Fan.Gas-phase Acidity and Aromaticity of 1,2-dithiosquaric Acid[J]. Acta Phys. -Chim. Sin., 2000,16(01): 15-21
68. Meng Ling-Peng, Zheng Shi-Jun, Cai Xin-Hua.Theoretical Studies in the Reaction of Atomic O(3P) with CS2[J]. Acta Phys. -Chim. Sin., 1999,15(11): 990-996
69. Li Shu-Jin, Cao Yang, Feng Jian-Wen, Shi Wei-Ping, Zhou Wei-Qun.Calculation of Band Structures of PPY and PMPY[J]. Acta Phys. -Chim. Sin., 1999,15(10): 890-894
70. Liu Dan, Chen Guang-Ju, Liu Ruo-Zhuang, Fu Xiao-Yuan.Exploration of the Mechanism of 2-bromoacetic Acid Gas-phase Elimination Process[J]. Acta Phys. -Chim. Sin., 1999,15(10): 872-876
71. Yang Ming-Li, Sun Ze-Min, Yan Guo-Sen.Nonlinear Optical Properties of Polyurea[J]. Acta Phys. -Chim. Sin., 1999,15(08): 693-697
72. Chen Jie-Hao, Wang Yan, Feng Wen-Lin.Mechanism of Pyrolysis of Pyruvic Acid and Benzoylformic Acid and Calculations of Thermal Rate Constants[J]. Acta Phys. -Chim. Sin., 1999,15(05): 431-435
73. He Li-Zhen, Chen Guang-Ju, Liu Ruo-Zhang.Investigation of the Thermal Reaction of Propene Forming Methylcyclopentane[J]. Acta Phys. -Chim. Sin., 1999,15(04): 308-312
74. Shi Tu-Jin, Li Zong-He, Liu Ruo-Zhuang.Mechanism of Reaction HNCO+OH->H2O+NCO[J]. Acta Phys. -Chim. Sin., 1999,15(03): 247-252
75. Zheng Kang-Cheng, Chen Zhong-Ning, Huang Jia-Duo, Liu Han-Qin.Ab Initio Calculation on Oxamidato-bridged Binuclear Copper(II) Complex as Structural Unit[J]. Acta Phys. -Chim. Sin., 1999,15(03): 204-209
76. Xue Ying, Xie Dai-Qian, Yan Guo-Sen.Ab Initio Study on the Vibrational Spectrum of Fluorine Fluorosulfate[J]. Acta Phys. -Chim. Sin., 1999,15(02): 138-142
77. Wang Yi-Gui, Sun Chang-Jun, Cai Zheng-Ting, Deng Cong-Hao.Ab initio Study on Alkali Metal Enolates CH2=CH(OM)[J]. Acta Phys. -Chim. Sin., 1999,15(02): 116-120
78. Zhang Yan-Jun, Li Zong-He, Cao Xiao-Yan.Calculation on the Dynamics and Vibrational State Distribution of Product CN for the Reaction Hydrocyanic Acid and Chlorine[J]. Acta Phys. -Chim. Sin., 1999,15(01): 10-14
79. Lu Xiu-Hui, Liu Cheng-Bu, Deng Cong-Hao.Theoretical Study on Mechanism of Cycloaddition Reaction of Difluorosilylene with Formaldehyde[J]. Acta Phys. -Chim. Sin., 1999,15(01): 78-81
80. Hu Hai-Quan, Liu Cheng-Bu.The Reaction Mechanism of the Biradical CF2 and O3[J]. Acta Phys. -Chim. Sin., 1998,14(12): 1104-1107
81. Zou Jian-Wei, Yu Qing-Sen, Zhu Long-Guan.Theoretical Calculations of the Substituent Effects on the Tautomeric Equilibrium of 6-X-2(1H)-pyridones[J]. Acta Phys. -Chim. Sin., 1998,14(11): 1040-1042
82. Lu Xiu-Hui, Wang Yi-Xuan, Deng Cong-Hao.Theoretical Study on the Cycloaddition Reaction of Dichlorocarbene and Formaldehyde[J]. Acta Phys. -Chim. Sin., 1998,14(09): 784-788
83. Zhou Li-Xin, Huang Zun-Xing, Tian An-Min, Wu Li-Ming, Hu Jian-Ming, Li Jun-Jian.Ab initio Study on the Relative Stability of C4Sm-4[J]. Acta Phys. -Chim. Sin., 1998,14(08): 752-756
84. Zheng Kang-cheng, Rao Huo-Feng, He Feng, Xu Zhi-Tao, Liu Han-Qin.Ab initio Calculations of 1,2-Bidentate Thiolato Complexes of Fe,Co and Ni[J]. Acta Phys. -Chim. Sin., 1998,14(04): 299-304
85. Hu Hai-Quan, Liu Cheng-Bu.Mechanism of the Isomerization of Difluorosilacyclopropene[J]. Acta Phys. -Chim. Sin., 1998,14(04): 349-352
86. Lu Xiu-Hui, Wang Yi-Xuan, Deng Cong-Hao.A Theoretical Study on the Cycloaddition Reaction of Silylene and Ethylene[J]. Acta Phys. -Chim. Sin., 1998,14(04): 332-336
87. Guo Jian-Xin, Wang Yan-Ni, Zhang Qi-Yuan.The Inner-sphere Electron Transfer from Benzenitrile Anion Radical to Carbon Dioxide[J]. Acta Phys. -Chim. Sin., 1998,14(03): 193-197
88. Xu Xiao-Hong,Wu Hai-Shun,Zhang Cong-Jie,Zhou Wei-Liang.Structure and Bonding Properties of B2Be2 Cluster[J]. Acta Phys. -Chim. Sin., 1997,13(12): 1065-1071
89. Xu Wen-Yuan,Hong San-Guo,Peng Yi-Yuan,Li Yong-Hong,Wang Sheng.Quantum Chemical Study on the Tautomeric Reaction of p -R-phenyltetrazoles[J]. Acta Phys. -Chim. Sin., 1997,13(12): 1115-1118
90. Lv Xin,Xu Xin,Wang Nan-Qin,Liao Meng-Sheng,Zhang Qian-Er.Cluster Modelling of CO Chemisorption on Cu/ZnO[J]. Acta Phys. -Chim. Sin., 1997,13(11): 1005-1009
91. Wang Zhi-Xiang,Huang Ming-Bao,Liu Ruo-Zhuang.Ab initio Study on the Reaction of CH Radical with O2[J]. Acta Phys. -Chim. Sin., 1997,13(05): 385-388
92. Ke Jie,Lu Jie,Zhong Ming-Hong,Zou Lei,Han Bu-Xing,Yan Hai-Ke.Effect of Ethanol on the Tautomerism of Ethyl Acetoacetate in Supercritical CO2[J]. Acta Phys. -Chim. Sin., 1997,13(04): 351-353
93. Wu Hai-Shun,Xu Xiao-Hong,Zhang Cong-Jie,Zhou Wei-Liang.Theoretical Study on the Structures and Stabilization of Metallic Borides[J]. Acta Phys. -Chim. Sin., 1997,13(03): 258-263
94. Ding Fu-Jiang,Zhang Liang-Fu,Su Ke-He.Ab-Inito Study on HNNH3[J]. Acta Phys. -Chim. Sin., 1996,12(11): 1006-1010
95. Zhou Li-Xin,Tian An-Min,Yan Guo-Sen.Ab initio of 1,2-diseleno-3,4-dithiosquaric Acid[J]. Acta Phys. -Chim. Sin., 1996,12(08): 684-687
96. Pang Xian-Yong,Feng Wen-Lin,Wang Yan,Zhang Shao-Wen.Theoretical Study on the Singlet-state and the Triplet-state Mechanisms for the Reaction CH3O with NO[J]. Acta Phys. -Chim. Sin., 1996,12(05): 391-395
97. Li Ze-Min,Wu Shi-Kang.Study on Photophysical Behaviors of Styryl Pyrazine Derivatives[J]. Acta Phys. -Chim. Sin., 1996,12(05): 418-422
98. Su Ke-He,Wen Zhen-Yi,Hu Xiao-Ling,Li Xiu-,Y,Wang Yu-Bin.High-level ab initio Calculation and Assessment of the Dissociation and Lonization Energies of NH2 and NH3 Neutrals or Cations[J]. Acta Phys. -Chim. Sin., 1996,12(05): 385-390
99. Wang Xue-Song,Zhang Bao-Wen,Cao Yi.A Mechanism Study of Sensitized Photoisomerization of Norbornadiene Derivatives[J]. Acta Phys. -Chim. Sin., 1996,12(05): 423-428
100. Liu Tian-Jun,Wu Shi-Kang.The Photoisomerization of Azobenzene for Regulating the Complex Behavior of Viologen with Eosin[J]. Acta Phys. -Chim. Sin., 1996,12(04): 329-336
101. Wang Zhi-Xiang,Liu Ruo-Zhuang,Huang Ming-Bao.A Theoretical Study on the NfCl Radical[J]. Acta Phys. -Chim. Sin., 1996,12(02): 105-108
102. Xu Zong-Rong,Tian Zhi-Yue.The Quantum Theory of Reactive Rate for Isomerization Photochemical Reaction[J]. Acta Phys. -Chim. Sin., 1995,11(08): 762-765
103. Li Guang-Ping, Zhang Hua-Bei, Tian An-Min, Yan Guo-Sen.Theoretical Investigation of AlCn and AlC+n n=1-4 Series[J]. Acta Phys. -Chim. Sin., 1995,11(03): 211-217
104. Zhang Shao-Wen, Fu Xiao-Yuan.A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO2[J]. Acta Phys. -Chim. Sin., 1994,10(11): 1004-1008
105. Gao Zi, Hua Wei-Ming, Chen Jian-Min, Tang Yi.Characterization of Solid Superacidity by Pentane Isomerization Reaction[J]. Acta Phys. -Chim. Sin., 1994,10(10): 897-902
106. Gao Zi, Chen Jian-Min, Tang Yi, Hua Wei-Ming.Characterization of Solid Superacidity by Butane Isomerization Reaction at Ambient Temperature[J]. Acta Phys. -Chim. Sin., 1994,10(08): 698-703
107. Yan Zheng-Lin, Wu Shi-Kang.The Photophysical Behavior of 2-Pyrazoline with Azastilbene[J]. Acta Phys. -Chim. Sin., 1994,10(07): 610-615
108. Chen Bao-Ji, Chen De-Zhan, Liu Feng-Ling, Ning Shi-Guang.An Ab initio Study on a New Pathway for the Synthesis of Oxirane[J]. Acta Phys. -Chim. Sin., 1994,10(07): 591-596
109. Tang Yi, Lu Lu, Gao Zi.Studies on the Control of the Pore-opening Size of HM Zeolite and its Para-selectivity[J]. Acta Phys. -Chim. Sin., 1994,10(06): 514-520
110. Zhang Jing-Lai, Cao Ze-Xing, Gu Jian-De, Tian An-Min, Yan Guo-Sen.Electronic Structure for the Ground and Excited Satate of Si2[J]. Acta Phys. -Chim. Sin., 1994,10(05): 396-398
111. Yang Jie, Liang Guo-Ming, Tian An-Min, Yan Guo-Sen.LMO Study on the Reaction: H3PO→H2POH[J]. Acta Phys. -Chim. Sin., 1994,10(04): 367-370
112. Liu Ruo-Zhuang; Ma Si-Yu; Li Zong-He.Theoretical Study on the Dynamic Properties and State-Selected rate Constants of the Reaction CH(4Σ-)+H2→CH2(3B1)+H[J]. Acta Phys. -Chim. Sin., 1993,9(02): 155-160
113. Sun Hong-Zhe; Li Cun; Yao Yi-Ming; Fang Qi; You Xiao-Ceng.NMR Studies of the Isomer Conversion of Formanilide[J]. Acta Phys. -Chim. Sin., 1993,9(01): 117-120
114. Ma Si-Yu; Feng Wen-Lin.Theoretical Study on the Tautomeric Reaction of Acetaldehyde Into Vinyl Alcohol and Ketene Into Ethynol[J]. Acta Phys. -Chim. Sin., 1992,8(05): 654-658
115. Ding Fu-Jiang; Zhang Liang-Fu; Li Guang-Nian.Improvement of Approximate Calculations Based on Semiorthogonalized Orbitals[J]. Acta Phys. -Chim. Sin., 1992,8(03): 307-312
Copyright © 2006-2016 Editorial office of Acta Physico-Chimica Sinica
Address: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R.China
Service Tel: +8610-62751724 Fax: +8610-62756388 Email:whxb@pku.edu.cn
^ Top