On the performance of the open-shell perturbation theory
文献类型：期刊论文
| 作者 | Chen FeiWu1; Wei MeiJu1; Liu WenJian2 |
| 刊名 | SCIENCE CHINA-CHEMISTRY
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 54期号:3页码:446-453 |
| 关键词 | Open Shell Perturbation Theory Convergence Bond Length Harmonic Vibrational Frequency |
| ISSN号 | 1674-7291 |
| DOI | 10.1007/s11426-010-4199-1 |
| 英文摘要 | A few open-shell molecules are taken as examples in order to examine the performance of the open-shell perturbation theory for electron correlation (J Chem Theory Comput, 2009, 5: 931-936). The convergence of the perturbation series is shown to be stable for the doublet state of NH(2) at both the equilibrium and stretched geometries. The equilibrium bond lengths, and harmonic and anharmonic vibrational frequencies are calculated for NO(X (2)I ), OH(X (2)I ), CH(X (2)I ) and NH(X (2)I (-)) pound with different second-order perturbation theories at the cc-pVDZ, cc-pVTZ and cc-pVQZ levels. The ground state energies of BeF(X (2)I (+)) pound, MgH(X (2)I (+)) pound and the HCCl triplet state have also been computed with various perturbation theories and compared with configuration interaction with single and double excitations (CISD) and CISD + Davidson correction. The energy difference between the formaldehyde (H(2)CO(+)) and hydroxymethylene (HCOH(+)) radical cations has been computed. Our perturbation theory predicts correctly that H(2)CO(+) is more stable than HCOH(+). However, calculations using UMP2, CASPT2, the Z-averaged perturbation theory and restricted Moller-Plesset theory fail even to produce the correct sign of the energy difference. |
| 语种 | 英语 |
| WOS记录号 | WOS:000288173200005 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/71453]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen FeiWu |
| 作者单位 | 1.Univ Sci & Technol Beijing, Dept Chem, Beijing 100083, Peoples R China 2.Peking Univ, State Key Lab Rare Earth Mat Chem & Applicat, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci,Coll Chem & Mol Engn, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen FeiWu,Wei MeiJu,Liu WenJian. On the performance of the open-shell perturbation theory[J]. SCIENCE CHINA-CHEMISTRY,2011,54(3):446-453. |
| APA | Chen FeiWu,Wei MeiJu,&Liu WenJian.(2011).On the performance of the open-shell perturbation theory.SCIENCE CHINA-CHEMISTRY,54(3),446-453. |
| MLA | Chen FeiWu,et al."On the performance of the open-shell perturbation theory".SCIENCE CHINA-CHEMISTRY 54.3(2011):446-453. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。