1. 毕业设计(论文)主要目标:
首先采用密度泛函(DFT)方法在B3LYP/6-311 g(d,p)基组水平上,计算了不同外加电场(-0.016(a.u.)—0.016(a.u.))下甲醛分子基态稳定构型、分子键长、电荷分布、能级分布、能隙、红外光谱、拉曼光谱和分子的总能量。
其次,在此基础上利用TDDFT/B3LYP/6-311 g(d,p)方法研究了甲醛分子由基态跃迁到前25个激发态的激发能E、谐振强度f,吸收波长λ受外电场的影响。
最后,分析上述影响中的结果,为甲醛的研究做出理论贡献。2. 毕业设计(论文)主要内容:
采用B3LYP/6-311 g(d,p)的方法,计算了甲醛分子的几何结构,分子占据轨道和空轨道的能级分布,不同振动模式下在不同外加电场的红外光谱强度和拉曼强度的变化规律,然后在同样基组的水平上采用TDDFT方法研究了同样强度的外电场对甲醛分子的UV-VIS吸收光谱,谐振强度,激发波长和激发能产生的影响。
具体做法如下:在沿C1-O2连线方向上的不同外场(-0.016—0.016(a.u.))下,采用B3LYP/6-311 g(d,p)方法,优化得到甲醛分子的稳定构型,讨论了外电场对甲醛分子的基态结构参数、电偶极矩、电荷分布、键长分布、HOMO能量、LUMO能量及6种之中的2种振动的振动频率、IR强度、拉曼强度;在此基础上利用TDDFT/B3LYP/6-311G (d,p)方法计算了甲醛分子的激发能,谐振强度,吸收波长随电场的变化情况及甲醛分子UV-VIS光谱,随外电场的增加,不同的吸收峰发生了不同程度的蓝移或者红移。3. 主要参考文献
[1]Mario J. Molina F. S. Rowland. Stratospheric sink forchlorofluoromethanes: chlorine atom-catalysed destruction ofozone[J].Nature,1974,6.
[2] M. von Hobe, Science, 318, 1878 (2007).[3]Q. Schiermeier, Nature, 449, 382 (2007).[4]F. D. Pope, J. C. Hansen, K. D. Bayes, R. R. Friedl,S. P. Sander, J. Phys.Chem. A 111, 4322 (2007).[5] M.von Hobe, R. J. Salawitch, T. Canty, H. Keller-Rudek, G. K. Moortgat,J.-U. Groo, R. Mller, F. Stroh, Atmos. Chem. Phys. 7, 3055 (2007).[6] V. N. Lokhman, E. A. Ryabov, D. D. Ogurok, Tech. Phys. Lett. 30, 345(2004).[7]M. Hippler, M. Quack, B. Bumewes. Phys. Chem. 101. 356(1997).[8] D. Crolin,M. N. Piancastelli,W. C. Stolte, D. W. Lindle, J. Chem. Phys.131,244301 (2009).[9] Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, etal. Gaussian, Inc., Wallingford CT, 2009.[10] 贾廷见,李朋伟,尚治国,等.糠醛分子的拉曼光谱和红外光谱研究[J].光散射学,2007,19(1):1.Jia T J,Li P W,Shang Z G,etal.The study on Ra-man andinfrared spectra offurfural molecule[J].Chinese Journal of Light Scattering,2007,19(1):1[11]唐利斌,姬荣斌,刘树平,等. GHB光学性质的 DFT 理论计算研究[J].红外技术,2011,33(9):3~5.Tang L B, Ji R W, Liu S P, etal.The Study on the Optical Properties of GHB byDFT Theoretical Calculation[J]. Infrared Technology,2011,33(9): 3~5.[12]Franck, J.Elementary processes of photochemical reactions[J]. Transactionsof the Faraday Society.1926, 21: 536–542. [13] Condon, E. A theory of intensity distribution in band systems [J].Physical Review ,1926,28: 1182–1201.[14] Condon, E. Nuclearmotions associated with electron transitions indiatomicmolecules [J]. Physical Review ,1928, 32:858–872.[15] Sinreich R, Merten A, Molina L, Volkamer R 2013 Atmos. Meas. Tech. 6 1521[16] Liu J, Zou Y, Si F Q, Zhou H J, Dou K, Wang Y, Liu W Q 2015 Acta PhysicaSinica 64 164209 (in Chinese) [刘进, 邹莹, 司福祺, 周海金, 窦科, 王煜, 刘文清2015 物理学报 2015 64 164209][17] Wu F C, Li A, Xie P H, Chen H, Ling L Y, Xu J, Mou F S, Zhang J, Shen J C,Liu J G, Liu W Q 2015 Acta Physica Sinica 64 114211 (in Chinese) [吴丰成, 李昂, 谢品华, 陈浩, 凌六一, 徐晋, 牟福生, 张杰, 申进朝, 刘建国, 刘文清 2015 物理学报 64 114211][18] Hendick F, Muller J F, Clemer K, Wang P, de Maziere M, Fayt C, Gielen C,Hermans C, Ma J Z, Pinardi G, Stavrakou T, Vlemmix T, van Roozendael M 2014Atmos. Chem. Phys. 14 765[19] Shen J, Tan H, Wang J, Wang J, Lee S 2015 Journal of Internet Technology16 171[20] Farman J C, Gardiner B G, Shanklin J D 1985 Nature 315 207[21] Molina M J, Rowland F S 1974 Nature 249 810[22] Wang D S, Kim M S, Choe J C, Ha T K 2001 J. Chem. Phys. 115 5454.[23] Butler J H, Battle M, Bender M L, Montzka S A, Clarke A D, Saltzman E S,Sucher C M, Severinghaus J P, Elkins J W 1999 Nature 399 749[24] Chen H Y, Lien C Y, Lin W Y, Lee Y T, Lin J J 2009 Science 324 781[25] Hobe M 2007 Science 318 1878[26] Schiermeier Q 2007 Nature 449 382[27] Pope F D, Hansen J C, Bayes K D, Friedl R R, Sander S P 2007 J. Phys.Chem. A 111 4322[28] Hobe M, Salawitch R J, Canty T, Keller-Rudek H, Moortgat G K, Groo J U,Mller R, Stroh F 2007 Atmos. Chem. Phys. 7 3055[29] Lokhman V N, Ryabov E A, Ogurok D D 2004 Tech. Phys. Lett. 30 345[30] Scully S W J, Mackie R A, Browning R, Dunn K F, Latimer C J 2004 Phys.Rev. A 70 042707[31] Liu Y Z, Xiao S R, Zhang C Y, Zheng G G, Chen Y Y 2012 Acta Phys. Sin. 61193301 (in Chinese) [刘玉柱, 肖韶荣, 张成义, 郑改革, 陈云云2012 物理学报61 193301][32] Nachbor M D, Giese C F, Gentry W R 1995 J. Phys. Chem. 99 15400[33] Hippler M, Quack M, Bumewes B 1997 Phys. Chem. 101 356[34] Wang S K, Tsai W C, Chou L C, Chen J, Wu Y H, He T M, Feng K S, Wen C R2012 SURFACE SCIENCE606 1062[35] Harvey J, Tuckett R P, Bodi A 2012 J. Phys. Chem. A 116 9696[36] Crolin D, Piancastelli M N, Stolte W C, Lindle D W 2009 J. Chem. Phys. 131244301[37] Chen L L, Tian S X, Xu Y F, Chu G B, Liu F Y, Shan X B, Sheng L S 2011Int. J. Mass Spectrom. 305 20[38] Zuiderweg A, Kaiser J, Laube J C, Rockmann T, Holzinger R 2011 Atmos.Chem. Phys. Discuss. 11 33173[39] Eppink A T J B, Parker D H 1997 Rev. Sci. Instrum. 68 3477[40] Parker D H, Eppink A T J B 1997 J. Chem. Phys. 107 2357[41] Liu Y Z, Gerber T, Knopp G 2014 Acta Phys. Sin. 63 244208 (in Chinese) [刘玉柱, Gerber T, Knopp G 2014 物理学报63244208][42] Molina M J, Rowland F S 1974 Nature 249 810[43] Farman J C, Gardiner B G, Shanklin J D 1985 Nature 315 207[44] Wang D S, Kim M S, Choe J C, Ha T K 2001 J. Chem. Phys. 115 5454[45] Butler J H, Battle M, Bender M L, Montzka S A, Clarke A D, Saltzman E S,Sucher C M, Severinghaus J P, Elkins J W 1999 Nature 399 749[46] Hobe M 2007 Science 318 1878[47] Schiermeier Q 2007 Nature 449 382[48] Pope F D, Hansen J C, Bayes K D, Friedl R R, Sander S P 2007 J. Phys.Chem. A 111 4322[49] Hobe M, Salawitch R J, Canty T, Keller-Rudek H, Moortgat G K, Groo J U,Mller R, Stroh F 2007 Atmos. Chem. Phys. 7 3055[50] Crolin D, Piancastelli M N, Stolte W C, Lindle D W 2009 J. Chem. Phys. 131
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