A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide
文献类型：期刊论文
| 作者 | Meng, Qingyong1; Meyer, Hans-Dieter2 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2014-09-28 |
| 卷号 | 141期号:12 |
| 英文摘要 | employing the multilayer multiconfiguration time-dependent hartree (ml-mctdh) method in conjunction with the multistate multimode vibronic coupling hamiltonian (mmvch) model, we perform a full dimensional (9d) quantum dynamical study on the simplest criegee intermediate, formaldehyde oxide, in five lower-lying singlet electronic states. the ultraviolet (uv) spectrum is then simulated by a fourier transform of the auto-correlation function. the mmvch model is built based on extensive mrci(8e, 8o)/aug-cc-pvtz calculations. to ensure a fast convergence of the final calculations, a large number of ml-mctdh test calculations is performed to find an appropriate multilayer separations (ml-trees) of the ml-mctdh nuclear wave functions, and the dynamical calculations are carefully checked to ensure that the calculations are well converged. to compare the computational efficiency, standard mctdh simulations using the same hamiltonian are also performed. a comparison of the mctdh and ml-mctdh calculations shows that even for the present not-too-large system (9d here) the ml-mctdh calculations can save a considerable amount of computational resources while producing identical spectra as the mctdh calculations. furthermore, the present theoretical (b) over tilde (1) a ' <- (x) over tilde (1) a ' uv spectral band and the corresponding experimental measurements [j. m. beames, f. liu, l. lu, and m. i. lester, j. am. chem. soc. 134, 20045-20048 (2012); l. sheps, j. phys. chem. lett. 4, 4201-4205 (2013); w.-l. ting, y.-h. chen, w. chao, m. c. smith, and j. j.-m. lin, phys. chem. chem. phys. 16, 10438-10443 (2014)] are discussed. to the best of our knowledge, this is the first theoretical uv spectrum simulated for this molecule including nuclear motion beyond an adiabatic harmonic approximation. (c) 2014 aip publishing llc. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | criegee intermediate ch2oo ; configuration-interaction calculations ; correlated molecular calculations ; gaussian-basis sets ; sulfuric-acid concentrations ; consistent basis-sets ; wave-functions ; propagating wavepackets ; benchmark calculations ; mctdh method |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000342844100039 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145675]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Heidelberg Univ, Inst Phys Chem, D-69120 Heidelberg, Germany |
| 推荐引用方式 GB/T 7714 | Meng, Qingyong,Meyer, Hans-Dieter. A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide[J]. journal of chemical physics,2014,141(12). |
| APA | Meng, Qingyong,&Meyer, Hans-Dieter.(2014).A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide.journal of chemical physics,141(12). |
| MLA | Meng, Qingyong,et al."A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide".journal of chemical physics 141.12(2014). |
入库方式： OAI收割
来源：大连化学物理研究所
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