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Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials

文献类型：期刊论文

作者Koch, Werner1,3; Bonfanti, Matteo1; Eisenbrandt, Pierre1; Nandi, Apurba2; Fu, Bina4; Bowman, Joel2; Tannor, David3; Burghardt, Irene1
刊名JOURNAL OF CHEMICAL PHYSICS
出版日期2019-08-14
卷号151期号:6页码:13
ISSN号0021-9606
DOI10.1063/1.5113579
通讯作者Koch, Werner(werner.koch@weizmann.ac.il)
英文摘要The absorption spectrum of the vibronically allowed S-1((1)A(2)) <- S-0((1)A(1)) transition of formaldehyde is computed by combining multiplicative neural network (NN) potential surface fits, based on multireference electronic structure data, with the two-layer Gaussian-based multiconfiguration time-dependent Hartree (2L-GMCTDH) method. The NN potential surface fit avoids the local harmonic approximation for the evaluation of the potential energy matrix elements. Importantly, the NN surface can be constructed so as to be physically well-behaved outside the domain spanned by the ab initio data points. A comparison with experimental results shows spectroscopic accuracy of the converged surface and 2L-GMCTDH quantum dynamics. Published under license by AIP Publishing.
WOS关键词QUANTUM DYNAMICS ; MOLECULAR-DYNAMICS ; HERZBERG-TELLER ; PHOTOFRAGMENTATION ; SPECTROSCOPY ; WAVEPACKETS
资助项目German-Israeli Foundation for Scientific Research and Development ; GIF[I-1337-302.5/2016] ; Alexander von Humboldt Foundation
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000481452400045
出版者AMER INST PHYSICS
资助机构German-Israeli Foundation for Scientific Research and Development ; German-Israeli Foundation for Scientific Research and Development ; GIF ; GIF ; Alexander von Humboldt Foundation ; Alexander von Humboldt Foundation ; German-Israeli Foundation for Scientific Research and Development ; German-Israeli Foundation for Scientific Research and Development ; GIF ; GIF ; Alexander von Humboldt Foundation ; Alexander von Humboldt Foundation ; German-Israeli Foundation for Scientific Research and Development ; German-Israeli Foundation for Scientific Research and Development ; GIF ; GIF ; Alexander von Humboldt Foundation ; Alexander von Humboldt Foundation ; German-Israeli Foundation for Scientific Research and Development ; German-Israeli Foundation for Scientific Research and Development ; GIF ; GIF ; Alexander von Humboldt Foundation ; Alexander von Humboldt Foundation
源URL[http://cas-ir.dicp.ac.cn/handle/321008/173491]  
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
通讯作者Koch, Werner
作者单位1.Goethe Univ Frankfurt, Frankfurt, Germany
2.Emory Univ, Atlanta, GA 30322 USA
3.Weizmann Inst Sci, Rehovot, Israel
4.Dalian Inst Chem Phys, Dalian, Peoples R China
推荐引用方式
GB/T 7714		 Koch, Werner,Bonfanti, Matteo,Eisenbrandt, Pierre,et al. Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials[J]. JOURNAL OF CHEMICAL PHYSICS,2019,151(6):13.
APA Koch, Werner.,Bonfanti, Matteo.,Eisenbrandt, Pierre.,Nandi, Apurba.,Fu, Bina.,...&Burghardt, Irene.(2019).Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials.JOURNAL OF CHEMICAL PHYSICS,151(6),13.
MLA Koch, Werner,et al."Two-layer Gaussian-based MCTDH study of the S-1 <- S-0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials".JOURNAL OF CHEMICAL PHYSICS 151.6(2019):13.

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来源：大连化学物理研究所

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