利用Gaussian98程序HF,MP2和G2方法和除cc-pVQZ外基组对大量分子进行了几何优化和单点能计算,并将结果与实验数据进行了比较.
参考文献
[1] | Frisch A,Frisch M J.Gaussian's Use Reference.Pittsburgh:Gaussian Inc,1999,13-172. |
[2] | Simons J,Nichols J.Quantum Mechanics in Chemistry.New York:Oxford University Press,1997,411-423. |
[3] | 徐光宪,黎乐民,王德民.量子化学基本原理和从头计算法.北京:科学出版社,1989,775-802. |
[4] | Dunning T H.J Chem Phys,1989,90(2):1 007. |
[5] | Head-Gordon M,Pople J A,Frisch M J.Chem Phy Lett,1988,153:503. |
[6] | Liao M Z.Guantum Chiemical Ab Initio Method.Beijing:Tsinghua University Press,1984,14-33. |
[7] | Hehre W J,Radom L,Schteyer P R,et al.Ab Initio Molecular Orbital Theory.New York:Wiley,1986,38-40,90. |
[8] | Szabo A,Ostlund N S.Modern Quantum Chemistry Introduction to Advanced Electronic Structure Theory.New York:Macmillan,1982,320,350-354. |
[9] | Moller C,Plesset M S.Phys Rev,1934,46:618. |
[10] | Dykstra C E.Chem Phys Lett,1977,45:466. |
[11] | Zhang D J,Li L W.Chem J Chin Univ,1999,20(6):945. |
[12] | 张钢,孔治国,李学奎等.分子科学学报,2004,20(4):19. |
[13] | Deeley C M.J Mol Spectrosc,1987,122:481. |
[14] | David R L.CRC Handbook of Chemistry and Physics,73rd Edition.Boca Raton:CRC Press,1992,Chap 9,15-41. |
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