A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide
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...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
26 September 2014
|
| In: |
The journal of chemical physics
Year: 2014, Jahrgang: 141, Heft: 12 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4896201 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.4896201 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.4896201 
|
| Verfasserangaben: | Qingyong Meng and Hans-Dieter Meyer |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1726638367 | ||
| 003 | DE-627 | ||
| 005 | 20230427082108.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 200807s2014 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/1.4896201 |2 doi | |
| 035 | |a (DE-627)1726638367 | ||
| 035 | |a (DE-599)KXP1726638367 | ||
| 035 | |a (OCoLC)1341352676 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Meng, Qingyong |e VerfasserIn |0 (DE-588)1167860314 |0 (DE-627)103137633X |0 (DE-576)511307667 |4 aut | |
| 245 | 1 | 2 | |a A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide |c Qingyong Meng and Hans-Dieter Meyer |
| 264 | 1 | |c 26 September 2014 | |
| 300 | |b Diagramma | ||
| 300 | |a 12 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 07.08.2020 | ||
| 520 | |a 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 B̃1A′←X̃1A′B̃1A′←X̃1A′<math overflow="scroll" altimg="eq-00001.gif"><mrow><msup><mrow><mover accent="true"><mi>B</mi><mo>̃</mo></mover><mspace width="0.222222em"></mspace></mrow><mn>1</mn></msup><msup><mi>A</mi><mo>′</mo></msup><mo>←</mo><msup><mrow><mover accent="true"><mi>X</mi><mo>̃</mo></mover><mspace width="0.222222em"></mspace></mrow><mn>1</mn></msup><msup><mi>A</mi><mo>′</mo></msup></mrow></math> 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. | ||
| 700 | 1 | |a Meyer, Hans-Dieter |d 1947- |e VerfasserIn |0 (DE-588)1143535847 |0 (DE-627)1002742153 |0 (DE-576)495009997 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of chemical physics |d Melville, NY : American Institute of Physics, 1933 |g 141(2014,12) Artikel-Nummer 124309, 12 Seiten |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide |
| 773 | 1 | 8 | |g volume:141 |g year:2014 |g number:12 |g extent:12 |a A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide |
| 856 | 4 | 0 | |u https://doi.org/10.1063/1.4896201 |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 856 | 4 | 0 | |u https://aip.scitation.org/doi/10.1063/1.4896201 |x Verlag |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20200807 | ||
| 993 | |a Article | ||
| 994 | |a 2014 | ||
| 998 | |g 1143535847 |a Meyer, Hans-Dieter |m 1143535847:Meyer, Hans-Dieter |d 120000 |e 120000PM1143535847 |k 0/120000/ |p 2 |y j | ||
| 999 | |a KXP-PPN1726638367 |e 373630577X | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"person":[{"family":"Meng","given":"Qingyong","display":"Meng, Qingyong","roleDisplay":"VerfasserIn","role":"aut"},{"given":"Hans-Dieter","family":"Meyer","role":"aut","roleDisplay":"VerfasserIn","display":"Meyer, Hans-Dieter"}],"title":[{"title_sort":"full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide","title":"A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide"}],"recId":"1726638367","language":["eng"],"type":{"bibl":"article-journal","media":"Online-Ressource"},"note":["Gesehen am 07.08.2020"],"name":{"displayForm":["Qingyong Meng and Hans-Dieter Meyer"]},"id":{"eki":["1726638367"],"doi":["10.1063/1.4896201"]},"origin":[{"dateIssuedDisp":"26 September 2014","dateIssuedKey":"2014"}],"relHost":[{"title":[{"title_sort":"journal of chemical physics","subtitle":"bridges a gap between journals of physics and journals of chemistry","title":"The journal of chemical physics"}],"pubHistory":["1.1933 -"],"part":{"volume":"141","text":"141(2014,12) Artikel-Nummer 124309, 12 Seiten","extent":"12","year":"2014","issue":"12"},"type":{"bibl":"periodical","media":"Online-Ressource"},"note":["Gesehen am 16.06.2023"],"disp":"A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxideThe journal of chemical physics","language":["eng"],"recId":"268760675","origin":[{"publisherPlace":"Melville, NY","publisher":"American Institute of Physics","dateIssuedKey":"1933","dateIssuedDisp":"1933-"}],"id":{"issn":["1089-7690"],"eki":["268760675"],"zdb":["1473050-9"]},"name":{"displayForm":["American Institute of Physics"]},"physDesc":[{"extent":"Online-Ressource"}]}],"physDesc":[{"noteIll":"Diagramma","extent":"12 S."}]} | ||
| SRT | |a MENGQINGYOFULLDIMENS2620 | ||