Theoretical studies of three-dimensional potential energy surfaces using neural networks and rotational spectra of the Ar-N-2 complex

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	Theoretical studies of three-dimensional potential energy surfaces using neural networks and rotational spectra of the Ar-N-2 complex
	Fu, Hong 1; Zheng, Rui 2,3; Zheng, Limin 3
刊名	MOLECULAR PHYSICS
	2016-01-02
卷号	114 期号:1 页码:72-82
关键词	Ar-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 Ar-N-2 van der Waals complex is constructed using the neural network method based on ab initio data points at the CCSD(T) level. The aug-cc-pVQZ basis set is employed for all atoms with midbond functions. The vibrationally averaged PES V-00 is characterised by a global T-shaped minimum which occurs at R= 3.715 angstrom, = 90.0 degrees with a well depth of 98.779 cm(-1). Based on our three-dimensional PES, bound-state calculations are performed for three isotopomers of Ar-N-14(2), Ar-N-15(2), and Ar-(NN)-N-14-N-15, and several intermolecular vibrational states are assigned by analysing the wavefunctions. Moreover, the averaged structural parameters are calculated and the pure rotational transition frequencies with J = 0--6 are predicted. The spectroscopic constants are 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 Ar-N-2 complex.
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]	DER-WAALS COMPLEX ; AB-INITIO ; PHYSICAL-PROPERTIES ; AR-CO ; VAN ; NE-N-2 ; KR-N-2
收录类别	SCI
语种	英语
WOS记录号	WOS:000366979100007
公开日期	2016-03-01
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9102]
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, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance,Key Lab Magnet Resonan, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Fu, Hong,Zheng, Rui,Zheng, Limin. Theoretical studies of three-dimensional potential energy surfaces using neural networks and rotational spectra of the Ar-N-2 complex[J]. MOLECULAR PHYSICS,2016,114(1):72-82.
APA	Fu, Hong,Zheng, Rui,&Zheng, Limin.(2016).Theoretical studies of three-dimensional potential energy surfaces using neural networks and rotational spectra of the Ar-N-2 complex.MOLECULAR PHYSICS,114(1),72-82.
MLA	Fu, Hong,et al."Theoretical studies of three-dimensional potential energy surfaces using neural networks and rotational spectra of the Ar-N-2 complex".MOLECULAR PHYSICS 114.1(2016):72-82.