Systematic comparison of geometry optimization on inorganic molecules
文献类型：期刊论文
| 作者 | Su, KH; Wei, J; Hu, XL; Yue, H; Lu, L; Wang, YB; Wen, ZY |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2000-07-01 |
| 卷号 | 16页码:643-651 |
| 关键词 | inorganic molecules geometry optimization systematic comparison MP2 DFT |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB20000713 |
| 英文摘要 | A systematic comparative study of theoretical geometry optimization on all of the first- and second-row gas-phase inorganic molecules collected in the 77th ed. CRC Handbook of Chemistry and Physics was carried out. The routinely examined theoretical levels for all of the molecules were the analytical gradient MP2(full), B3LYP acid B3PW91 with 6-31G(d), 6-31G(d,p), 6-311G (d,p) and 6-3110(2 d,p) basis sets. Additional examined theoretical levels for the diatomic, tri-atomic and most of the poly-atomic species were QCISD(T)/6-31G( d,p) and QCISD(T)/ 6-311G( d,p) numerical optimizations. For the diatomic hydrides, extra numerical QCISD(T)/ 6-31G(d) and analytical QCISD(full)/6-311G( d,p) optimizations were included. For the poly-atomic species, the computationally less expensive BPW91 with three basis sets were also examined. The overall performances of the theoretical methods and the basis sets were analyzed in means of the average deviations (AD) and the average absolute deviations (AAD). It was shown that all of the theoretical methods re-produced the bond angles reasonably well. For the bond lengths at the same basis sets, B3PW91 performed the best, MP2 the next and then B3LYP. 6-311G(d,p) basis sets greatly improved the QCISD(T) results from those of 6-31G(d,p). In all of the theoretical methods examined, BPW91 resulted in the largest AAD errors. The AAD values tin pm) for all of the bond lengths in this study were summarized in Table 7 of the text, e.g., 1.50 for B3PW91/ 6-3110(2 d,p), 1.73 for B3LYP/6-311G(2 d,p), 1.75 for MP2(full) /6-311G(2 d,p), 1.82 for B3PW91/6-311G(d,p), 1.82 for QCISD(T, FC)/6-311G(d,p), 1.84 for B3PW91/6-31G(d), 1.87 for MP2(full)/6-311G(d,p), 2.09 for MP2(full)/6-31G( d,p), 2.11 for B3LYP/6-311G (d,p), 2.12 for B3LYP/6-31G(d), 2.14 for QCISD(T, FC)/6-31G(d,p), 2.88 for BPW91/ 6-311G(2 d,p), 3.33 for BPW91/6-31G(d) and 3.42 for BPW91/6-311G(d,p), with the number of bond length samples of 248, 248, 246, 248, 187, 248, 246, 246, 248, 248, 187, 151, 151 and 151, respectively. |
| WOS关键词 | SET MODEL CHEMISTRY ; DENSITY-FUNCTIONAL GEOMETRIES ; TOTAL ATOMIZATION ENERGIES ; GAUSSIAN-2 THEORY ; EQUILIBRIUM GEOMETRIES ; BENCHMARK CALCULATIONS ; 2ND-ROW COMPOUNDS ; WAVE-FUNCTIONS ; FIRST-ROW ; ATOMS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000088397100014 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://119.78.100.186/handle/113462/36850]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Su, KH |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710068, Peoples R China 2.Northwestern Polytech Univ, Dept Chem Engn, Xian 710072, Peoples R China |
| 推荐引用方式 GB/T 7714 | Su, KH,Wei, J,Hu, XL,et al. Systematic comparison of geometry optimization on inorganic molecules[J]. ACTA PHYSICO-CHIMICA SINICA,2000,16:643-651. |
| APA | Su, KH.,Wei, J.,Hu, XL.,Yue, H.,Lu, L.,...&Wen, ZY.(2000).Systematic comparison of geometry optimization on inorganic molecules.ACTA PHYSICO-CHIMICA SINICA,16,643-651. |
| MLA | Su, KH,et al."Systematic comparison of geometry optimization on inorganic molecules".ACTA PHYSICO-CHIMICA SINICA 16(2000):643-651. |
入库方式： OAI收割
来源：近代物理研究所
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