Rotational spectra of the Ne-N-2 complex based on a new three-dimensional potential energy surface using neural networks
文献类型：期刊论文
| 作者 | Fu, Hong1; Zheng, Rui2,3; Zheng, Limin3 |
| 刊名 | JOURNAL OF MOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2016 |
| 卷号 | 319页码:39-46 |
| 关键词 | Ne-N-2 Potential energy surface Neural networks Bound state calculations Spectroscopic parameters |
| 英文摘要 | A new three-dimensional potential energy surface (PES) of the Ne-N-2 van der Waals complex was constructed using the neural networks method based on ab initio data points at the CCSD(T) level. The augcc-pVQZ basis set was employed for all atoms, supplemented by midbond functions. The vibrationally averaged PES V-00 is characterized by a global T-shaped minimum which occurs at R = 3.385 angstrom, 0 = 90.0 degrees with a well depth of -49.202 cm(-1). Based on our three-dimensional PES, bound state calculations were performed for four isotopologues, i.e. Ne-20-N-14(2), Ne-22-N-14(2), Ne-20-N-15(2), Ne-22-N-15(2), and several intermolecular vibrational states were assigned by analyzing the wavefunctions. Moreover, the averaged structural parameters were determined and the pure rotational transition frequencies with J = 0-5 are predicted. The spectroscopic constants were determined by fitting the rotational energy levels. The theoretical results are in good agreement with experimental data and this work gives more accurate results than those determined previously for the Ne-N-2 complex. (C) 2015 Elsevier Inc. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical ; Spectroscopy |
| 研究领域[WOS] | Physics ; Spectroscopy |
| 关键词[WOS] | DER-WAALS COMPLEX ; AB-INITIO ; PHYSICAL-PROPERTIES ; MICROWAVE-SPECTRA ; AR-N-2 COMPLEX ; N2-AR VAN ; AR-CO ; MOLECULES ; KR-N-2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000368970100006 |
| 公开日期 | 2016-04-26 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/9167]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Ningde Normal Univ, Dept Phys & Elect Engn, Ningde 352100, Peoples R China 2.North China Univ Water Resources & Elect Power, Sch Math & Informat Sci, Zhengzhou 450011, Peoples R China 3.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Key Lab Magnet Resonance Biol Syst, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fu, Hong,Zheng, Rui,Zheng, Limin. Rotational spectra of the Ne-N-2 complex based on a new three-dimensional potential energy surface using neural networks[J]. JOURNAL OF MOLECULAR SPECTROSCOPY,2016,319:39-46. |
| APA | Fu, Hong,Zheng, Rui,&Zheng, Limin.(2016).Rotational spectra of the Ne-N-2 complex based on a new three-dimensional potential energy surface using neural networks.JOURNAL OF MOLECULAR SPECTROSCOPY,319,39-46. |
| MLA | Fu, Hong,et al."Rotational spectra of the Ne-N-2 complex based on a new three-dimensional potential energy surface using neural networks".JOURNAL OF MOLECULAR SPECTROSCOPY 319(2016):39-46. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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