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在Y的有效核势近似下, 对H分别选6-311++G(3df,2pd), AUG-cc-PVTZ, AUG-cc-PVQZ基组, 应用密度泛函理论的B3LYP方法, 优化计算了YH(D,T)分子基态的能量, 平衡结构, 和谐振频率.根据原子分子反应静力学原理, 导出了YH(D,T)分子基态的合理离解极限. 通过优化计算结果和已有的实验和理论数据对比, 得出LANL2TZ/AUG-cc-PVQZ混合基组为对体系进行计算的最优基组. 基于此, 在B3LYP/LANL2TZ/AUG-cc-PVQZ水平对YH(D,T)分子基态的势能面进行了单点能扫描. 并采用最小二乘法拟合得到了相应的Murrell-Sorbie势能函数. 计算出了这些分子的力常数(f2, f3, f4)和光谱常数(Be, e, e, ee, De).结果与已有的实验数据符合得很好.
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关键词:
- YH,YD,YT分子基态 /
- 分子结构 /
- 势能函数 /
- 光谱常数
Using the density functional theory(B3LYP) method, the 6-311++G(3df,2pd), AUG-cc-PVTZ, AUG-cc-PVQZ basis sets for H and effective core potentials for Y, the energies, equilibrium structure and harmonic frequency of the ground states of YH(D,T) molecules are calculated. Based on the theory of atomic and molecular reaction statics, the reasonable dissociation limits of the ground states of YH(D,T) molecules are derived. By comparing the calculation results with the existing experimental and theoretical values, we find that the mixed basis sets LANL2TZ/AUG-cc-PVQZ are most suited for the calculation of the molecules. Consequently, the potential energy surfaces of the ground states of YH(D,T) molecules are scanned at the B3LYP/LANL2TZ/AUG-cc-PVQZ level of theory. The potential energy curves of the ground states of YH(D,T) molecules are obtained by the least square fitting to the Murrell-Sorbie potential energy function. The spectroscopic constants (Be, e, e, ee, De) and force constants ((f2, f3, f4)are calculated and compared with experimental results, indicating that the calculation results are in good agreement with the experimental data.-
Keywords:
- YH,YD,YT molecules ground states /
- structures of molecules /
- potential energy function /
- spectroscopic constants
[1] Huiberts J N, Griessen R, Rector J H, Wijngaarden R J, Dekker J P, de Groat D G, Koeman N J 1996 Nature 380 231
[2] Bernard A, Bacis R 1976 Comptes Rendus B 283 339
[3] Bernard A, Bacis R 1977 Can. J. Phys. 55 1322
[4] Ram R S, Bernath P F 1994 J. Chem. Phys. 101 9283
[5] Ram R S, Bernath P F 1995 J. Mol. Spectrosc. 171 169
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[7] Jakubek Z J, Simard B, Balfour W J 2002 Chem. Phys. Lett. 351 365
[8] Wang X, Chertihin G V, Andrews L 2002 J. Phys. Chem. A 106 9213
[9] Pyykko P 1979 Phys. Scr. 20 647
[10] Langhoff S R, Pettersson L G M, Bauschlicher C W, Partridge H J 1987 Chem. Phys. 86 268
[11] Balasubramanian K, Wang J Z 1989 J. Mol. Spectrosc. 133 82
[12] Balasubramanian K 1990 J. Chem. Phys. 93 8061
[13] Jiang G, Yu G F, Ni Y,Wang H Y, Zhu Z H 2004 J. At. Mol. Phys. 21 642 (in Chinese) [蒋刚, 于桂凤, 倪羽, 王和义, 朱正和 2004 原子与分子 93 8061]
[14] Ni Y, Jiang G, Zhu Z H, Sun Y, Gao T,Wang H Y 2004 Acta Phys. Chim. Sin. 20 1380 (in Chinese) [倪羽, 蒋刚, 朱正和, 孙颖, 高涛, 王红艳 2004 物理化学学报 20 1380]
[15] Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 4542(in Chinese) [韩晓琴, 蒋利娟, 刘玉芳 2010 59 4542]
[16] Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣纺 2010 59 4556]
[17] Liu H, Xing W, Shi D H, Zhu Z L, Sun J F 2009 Acta Phys. Sin. 58 5266 (in Chinese) [刘慧, 刑伟, 施德恒, 朱遵略, 孙金锋 2009 58 5266]
[18] Zhu Z H 1996 Atomic and Molecular Reaction statics (Beijing: Science Press)(in Chinese) [朱正和 1996 原子分子反应静力学(北京: 科学出版社)]
[19] Zhu Z H 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press)(in Chinese) [朱正和 1997 分子结构和分子势能函数 (北京: 科学出版社)]
[20] Couty M, Hall M B 1996 J .Compu. Chem. 17 1359
[21] Xu Y Q, Gao X M, Zhang W J 2007 Acta Phys. Chim. Sin. 23 1075 (in Chinese) [许永强, 高晓明, 张为俊 2007 物理化学学报 23 1075]
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[1] Huiberts J N, Griessen R, Rector J H, Wijngaarden R J, Dekker J P, de Groat D G, Koeman N J 1996 Nature 380 231
[2] Bernard A, Bacis R 1976 Comptes Rendus B 283 339
[3] Bernard A, Bacis R 1977 Can. J. Phys. 55 1322
[4] Ram R S, Bernath P F 1994 J. Chem. Phys. 101 9283
[5] Ram R S, Bernath P F 1995 J. Mol. Spectrosc. 171 169
[6] Jakubek Z J, Nakhate S G, Simard B, Balfour W J 2002 J. Mol. Spectrosc 211 135
[7] Jakubek Z J, Simard B, Balfour W J 2002 Chem. Phys. Lett. 351 365
[8] Wang X, Chertihin G V, Andrews L 2002 J. Phys. Chem. A 106 9213
[9] Pyykko P 1979 Phys. Scr. 20 647
[10] Langhoff S R, Pettersson L G M, Bauschlicher C W, Partridge H J 1987 Chem. Phys. 86 268
[11] Balasubramanian K, Wang J Z 1989 J. Mol. Spectrosc. 133 82
[12] Balasubramanian K 1990 J. Chem. Phys. 93 8061
[13] Jiang G, Yu G F, Ni Y,Wang H Y, Zhu Z H 2004 J. At. Mol. Phys. 21 642 (in Chinese) [蒋刚, 于桂凤, 倪羽, 王和义, 朱正和 2004 原子与分子 93 8061]
[14] Ni Y, Jiang G, Zhu Z H, Sun Y, Gao T,Wang H Y 2004 Acta Phys. Chim. Sin. 20 1380 (in Chinese) [倪羽, 蒋刚, 朱正和, 孙颖, 高涛, 王红艳 2004 物理化学学报 20 1380]
[15] Han X Q, Jiang L J, Liu Y F 2010 Acta Phys. Sin. 59 4542(in Chinese) [韩晓琴, 蒋利娟, 刘玉芳 2010 59 4542]
[16] Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣纺 2010 59 4556]
[17] Liu H, Xing W, Shi D H, Zhu Z L, Sun J F 2009 Acta Phys. Sin. 58 5266 (in Chinese) [刘慧, 刑伟, 施德恒, 朱遵略, 孙金锋 2009 58 5266]
[18] Zhu Z H 1996 Atomic and Molecular Reaction statics (Beijing: Science Press)(in Chinese) [朱正和 1996 原子分子反应静力学(北京: 科学出版社)]
[19] Zhu Z H 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press)(in Chinese) [朱正和 1997 分子结构和分子势能函数 (北京: 科学出版社)]
[20] Couty M, Hall M B 1996 J .Compu. Chem. 17 1359
[21] Xu Y Q, Gao X M, Zhang W J 2007 Acta Phys. Chim. Sin. 23 1075 (in Chinese) [许永强, 高晓明, 张为俊 2007 物理化学学报 23 1075]
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