Dewar M J S, Thiel W. Ground states of molecules. 38. The MNDO method. Approximations and parameters[J]. J. Am. Chem. Soc. 1977, 99: 4899.
[2]
Bingham R C, Dewar M J S, Lo D H. Ground states of molecules. XXV. MINDO/3. An improved version of the MINDO semiempirical SCF-MO method[J]. J. Am. Chem. Soc. 1975, 97: 1285.
[3]
Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, 1998.
[4]
Paz J G D, Ciller J. On the use of AM1 and PM3 methods on energetic compounds[J]. Propellants, Explosives, Pyrotechnics. 1993, 18: 33-40.
[5]
肖鹤鸣.硝基化合物的分子轨道理论[M]. 北京:国防工业出版社,1993. XIAO, He-ming. The Molecular Orbital Theory for Nitro Compounds[M]. Beijing: National Defense Industry Press ,1993.
[6]
肖鹤鸣,贡雪东,俞柏恒. 硝酸酯化合物生成热的分子轨道研究[J]. 化学学报, 1994, 52: 750-754. XIAO He-ming, GONG Xue-dong, YU Bai-heng. The molecular orbital studies on heats of formation for nitrates[J]. Acta Chimica Sinica. 1994, 52: 750-754.
[7]
Nicolaides A, Rauk A, Glukhovtsev M N, et al. Heats of formation from G2, G2 (MP2), and G2 (MP2, SVP) total energies[J]. J. Phys. Chem. 1996, 100: 17460-17464.
[8]
Curtiss L A, Raghavachari K, Redfern P C, et al. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation[J]. J. Chem. Phys. 1997,106(3):1063-1079.
[9]
GONG Xue-dong, XIAO He-ming. Studies on the molecular structures, vibrational spectra and thermodynamic properties of organic nitrates using density functional theory and ab initio methods[J]. J. Mol. Struct. (Theochem), 2001,572: 213-221.
[10]
Rice B M, Pai S V, J Hare. Predicting heats of formation of energetic materials using quantum mechanical calculations[J]. Combustion and Flame, 1999,118: 445-458.
[11]
CHEN Zhao-xu, XIAO Ji-mei, XIAO He-ming, et al. Studies on heats of formation for tetrazole derivatives with density functional theory B3LYP method[J]. J. Phys. Chem., A, 1999, 103: 8062-8066.
[12]
陈兆旭, 宋伟红, 肖鹤鸣. 有机叠氮化物几何构型和生成热的分子轨道研究[J]. 含能材料. 1999, 7(3): 103-109. CHEN Zhao-xu, SONG Wei-hong, XIAO He-ming. Investigation on geometry and heat of formation of organic azides by MO methods[J]. Hanneng Cailiao, 1999, 7(3): 103-109.
[13]
肖鹤鸣,陈兆旭. 四唑化学的现代理论[M]. 北京:科学出版社,2000. XIAO He-ming, CHEN Zhao-xu. The modern theory for tetrazol chemistry[M]. Beijing: Science Press, 2000.
[14]
XIAO He-ming , ZHANG Ji. Theoretical prediction on heats of formation for polyisocyanocubanes.-Looking for typical high energetic density material (HEDM)[J]. Science In China (Series B), 2002, 45(1): 21-29.
[15]
张骥, 肖鹤鸣, 肖继军, 等. 多氰基立方烷生成热的DFT-B3LYP和半经验MO研究[J]. 化学学报. 2001, 59:1230-1235. ZHANG Ji, XIAO He-ming, XIAO Ji-jun, et al. Studies on heats of formation for polycyanocubanes with density functional B3LYP method and semiempirical MO methods[J]. Acta Chimica Sinica, 2001, 59: 1230-1235.
[16]
ZHANG Ji, XIAO He-ming, GONG Xue-dong. Theoretical studies on heats of formation for polynitrocubanes using the density functional theory B3LYP methods and semiempirical MO methods[J]. J. Phys. Org. Chem., 2001, 14: 583-588.
[17]
ZHANG Ji, XIAO Ji-jun, XIAO He-ming. Theoretical studies on heats of formation for cubylnitrates using density functional theory B3LYP method and semiempirical MO methods[J]. Int. J. Quantum Chem., 2002, 86(3): 305-312.
[18]
肖继军, 张骥, 肖鹤鸣. 共轭和笼状体系精确生成热的计算[J]. 含能材料, 2002, 10(3): 136-138. XIAO Ji-jun, ZHANG Ji, XIAO He-ming. Accurate Calculation of Heats of Formation for Conjugated and Cage Systems[J]. Hanneng Cailiao, 2002, 10(3): 136-138.
[19]
Stewart J J P. Optimization of parameters for semiempirical methods I[J]. J. Comp. Chem. 1989, 10: 209.
[20]
Dewar M J S, Zoebisch E G, Healy E F, et al. AM1: A new general purpose quantum mechanical molecular model[J]. J. Am. Chem. Soc. 1985,107: 3902-3909.