-
根据ab initio 计算构造的拟合势研究了He-HF, HCl, HBr三个系统的微分散射截面, 并与实验测量值比较. 结果表明: 该计算方法可以得到较为准确的相互作用势; 随着卤族原子半径的增大, 在0° 时, 相互作用势最小值变浅, 势阱位置向远处移动, 更多的是各向异性性质; 180°时, 相互作用势最小值变深, 势阱位置也同时向远处移动, 表现出更多的各向同性; 每个系统在T型结构下的势阱深度比线型结构下均要浅; 卤族原子半径变大, 反而表现出更多的球对称性, 并且从各向异性势的径向系数, 可以明显看出V1, V2, V3, ··· 相对于V0的贡献是在逐渐减小的, 这对理解激发态动力学的研究有着很重要的参考价值.According to ab initio calculations, the differential scattering cross sections between He and HF, HCl, HBr are calculated and compared with experimental data. The results show that the calculation method can calculate comparatively accurate interactional potential. As halogen atom radius increases, at 0°, the minimum of interactional potential shallows, the position of potential well moves into the distance, and anisotropic property becomes prominent, while at 180°, the minimum of interactional potential depens, the position of potential well moves into the distance, and the isotropic property becomes obvious. The potential well depth under T structure is larger than that of linear structure. With the increases of halogen atoms radius, a more spherical symmetry is exhibited, and it can be seen obviously that contributions of radial coefficients V0, V1, V2, V3, ··· decrease gradually, which is important to understand the study of excited state dynamics.
-
Keywords:
- anisotropic potential /
- close-coupling approximation /
- differential scattering cross section
[1] Meyer W J 1980 Chem. Phys. 73 1880
[2] Lique F 2009 Chem. Phys. Lett. 54 471
[3] Zolotoukhina T N, Kotake S 1993 J. Chem. Phys. 99 2855
[4] Sun G H, Yang X D, Ma X W 2008 J. Atom. Molec. Phys. 25 489 (in Chinese) [孙桂华, 杨向东, 马新文 2008 原子与分子物理学报 25 489]
[5] Linghu R F, Xu M, Wang X L, L B, Yang X D 2010 Acta Phys. Sin. 59 2416 (in Chinese) [令狐荣锋, 徐梅, 王晓璐, 吕兵, 杨向东2010 物理学报 59 2416]
[6] Yu C R, Feng E Y 2006 J. Atom. Molec. Phys. 23 166 (in Chinese) [余春日, 凤尔银 2006 原子与分子物理学报 23 166]
[7] Yu C R, Huang S Z, Wang R K, Yang X D 2007 J. Univ. Sci. Technol. China 37 255 (in Chinese) [余春日, 黄时中, 汪荣凯, 杨向东 2007中国科学技术大学学报 37 255]
[8] Yu C R, Wang R K, Zhang J, Yang X D 2009 Acta Phys. Sin. 58 229 (in Chinese) [余春日, 汪荣凯, 张杰, 杨向东 2009 物理学报 58 229]
[9] Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. II 70 1552
[10] Huxley P, Murrell J N 1983 J. Chem. Soc. Faraday Trans. II 79 323
[11] Beneventi L, Casaveccha P, Volpi G G 1991 J. Chem. Phys. 95 5827
[12] Moszynski R, de Weerd F, Groenenboom G C, van der Avoird A 1996 Chem. Phys. Lett. 263 107
[13] Moszynski R, Jeziorski B, van der Avoird A, Wormer P E S 1994 J. Chem. Phys. 101 2825
[14] Partridge H, Stallcop J R, Levin E 2001 J. Chem. Phys. 115 6471
[15] Zhang Y, Shi H Y 2002 J. Molec. Struct. (Theochem) 589-590 89
[16] Wang X L, Linghu R F, Wang R K, Ruan F M, Yang X D 2011 J. Atom. Molec. Phys. 28 87 (in Chinese) [王晓璐, 令狐荣锋, 汪荣凯, 阮方明, 杨向东 2011 原子与分子物理学报 28 87]
[17] Held W D, Piper E, Ringer G, Toennies J P 1980 Chem. Phys. Lett. 75 260
[18] Boys S F, Bernadi F 1970 Mol. Phys. 19 533
[19] Simon S, Duran M, Dannenberg J J 1996 J. Chem. Phys. 105 11024
[20] Ramilowski J A, Mikosz A A, Farrelly D, Fajín J L C, Fernández B 2007 J. Phys. Chem. A 111 12275
[21] Zhang Y, Shi H Y, Wang W Z 2001 Chin. J Chem. Phys. 17 1013 (in Chinese) [张愚, 史鸿运, 王伟周 2001 物理化学学报 17 1013]
[22] Moszynski R, Wormer P E S, Jeziorski B, van der Avoird A 1994 J. Chem. Phys. 101 2811
[23] Murrell J N, Sorbie K S 1983 J. Chem. Soc. Faraday Trans. II 79 323
[24] Thuis H H W, Stolte S, Reuss J 1980 Chem. Phys. 52 211
[25] Huxley P, Knowels P B, Murrell J N, Watts J D 1984 J. Chem. Soc. Faraday II 80 1349
[26] Fajín J L C, Fernández B 2006 Chem. Phys. Lett. 419 55
[27] Lovejoy C M, Nesbitt D J 1990 J. Chem. Phys. 93 5387
[28] Zhang Y, Shi H Y, Wang W Z 2002 Acta Chim. Sin. 60 1011 (in Chinese) [张愚, 史鸿运, 王伟周 2002化学学报 60 1011]
-
[1] Meyer W J 1980 Chem. Phys. 73 1880
[2] Lique F 2009 Chem. Phys. Lett. 54 471
[3] Zolotoukhina T N, Kotake S 1993 J. Chem. Phys. 99 2855
[4] Sun G H, Yang X D, Ma X W 2008 J. Atom. Molec. Phys. 25 489 (in Chinese) [孙桂华, 杨向东, 马新文 2008 原子与分子物理学报 25 489]
[5] Linghu R F, Xu M, Wang X L, L B, Yang X D 2010 Acta Phys. Sin. 59 2416 (in Chinese) [令狐荣锋, 徐梅, 王晓璐, 吕兵, 杨向东2010 物理学报 59 2416]
[6] Yu C R, Feng E Y 2006 J. Atom. Molec. Phys. 23 166 (in Chinese) [余春日, 凤尔银 2006 原子与分子物理学报 23 166]
[7] Yu C R, Huang S Z, Wang R K, Yang X D 2007 J. Univ. Sci. Technol. China 37 255 (in Chinese) [余春日, 黄时中, 汪荣凯, 杨向东 2007中国科学技术大学学报 37 255]
[8] Yu C R, Wang R K, Zhang J, Yang X D 2009 Acta Phys. Sin. 58 229 (in Chinese) [余春日, 汪荣凯, 张杰, 杨向东 2009 物理学报 58 229]
[9] Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. II 70 1552
[10] Huxley P, Murrell J N 1983 J. Chem. Soc. Faraday Trans. II 79 323
[11] Beneventi L, Casaveccha P, Volpi G G 1991 J. Chem. Phys. 95 5827
[12] Moszynski R, de Weerd F, Groenenboom G C, van der Avoird A 1996 Chem. Phys. Lett. 263 107
[13] Moszynski R, Jeziorski B, van der Avoird A, Wormer P E S 1994 J. Chem. Phys. 101 2825
[14] Partridge H, Stallcop J R, Levin E 2001 J. Chem. Phys. 115 6471
[15] Zhang Y, Shi H Y 2002 J. Molec. Struct. (Theochem) 589-590 89
[16] Wang X L, Linghu R F, Wang R K, Ruan F M, Yang X D 2011 J. Atom. Molec. Phys. 28 87 (in Chinese) [王晓璐, 令狐荣锋, 汪荣凯, 阮方明, 杨向东 2011 原子与分子物理学报 28 87]
[17] Held W D, Piper E, Ringer G, Toennies J P 1980 Chem. Phys. Lett. 75 260
[18] Boys S F, Bernadi F 1970 Mol. Phys. 19 533
[19] Simon S, Duran M, Dannenberg J J 1996 J. Chem. Phys. 105 11024
[20] Ramilowski J A, Mikosz A A, Farrelly D, Fajín J L C, Fernández B 2007 J. Phys. Chem. A 111 12275
[21] Zhang Y, Shi H Y, Wang W Z 2001 Chin. J Chem. Phys. 17 1013 (in Chinese) [张愚, 史鸿运, 王伟周 2001 物理化学学报 17 1013]
[22] Moszynski R, Wormer P E S, Jeziorski B, van der Avoird A 1994 J. Chem. Phys. 101 2811
[23] Murrell J N, Sorbie K S 1983 J. Chem. Soc. Faraday Trans. II 79 323
[24] Thuis H H W, Stolte S, Reuss J 1980 Chem. Phys. 52 211
[25] Huxley P, Knowels P B, Murrell J N, Watts J D 1984 J. Chem. Soc. Faraday II 80 1349
[26] Fajín J L C, Fernández B 2006 Chem. Phys. Lett. 419 55
[27] Lovejoy C M, Nesbitt D J 1990 J. Chem. Phys. 93 5387
[28] Zhang Y, Shi H Y, Wang W Z 2002 Acta Chim. Sin. 60 1011 (in Chinese) [张愚, 史鸿运, 王伟周 2002化学学报 60 1011]
计量
- 文章访问数: 5808
- PDF下载量: 470
- 被引次数: 0