Ab initio study for the intermolecular interaction potential surface of Ar-N2 complex

被引：0

作者：

J. Zhu

Y.-P. Lu

X.-R. Chen

Y. Cheng

机构：

[1] Institute of Atomic and Molecular Physics,

[2] Sichuan University,undefined

[3] International Centre for Materials Physics,undefined

[4] Chinese Academy of Sciences,undefined

来源：

The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics | 2005年 / 33卷

关键词：

Interaction Potential; Minimum Distance; Intermolecular Interaction; Quantum Computing; Potential Surface;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The intermolecular interaction potentials of van der Waals Ar-N2 complex have been studied by ab initio calculations using the single and double excitation coupled cluster [CCSD(T)] theory with perturbative triples correction. The full counterpoise method is applied to correct the basis set superposition error (BSSE). It is found that the T-shaped structure is the most stable conformation with the well depth De of 12.40 meV at the minimum distance Rm of 3.70 Å. The calculated anisotropic values for ΔRm, ΔR0 and ΔDe are 0.56 Å, 0.54 Å and 2.68 meV, respectively. Compared with those obtained by others, our calculated PES seems to be in better agreement with experiments.

引用

收藏

页码：43 / 48

页数：5

相关论文

共 41 条

[21] Ab initio study of aniline and n-propylamine associates with nitrobenzene and m-cresol [J].

Novakov, IA ;

Korolkov, VV ;

Pavlyuchko, AI ;

Orlinson, BS ;

Gribov, LA .

JOURNAL OF STRUCTURAL CHEMISTRY, 2004, 45 (04) :563-569

[22] Ab initio study of aniline and n-propylamine associates with nitrobenzene and m-cresol [J].

I. A. Novakov ;

V. V. Korolkov ;

A. I. Pavlyuchko ;

B. S. Orlinson ;

L. A. Gribov .

Journal of Structural Chemistry, 2004, 45 :563-569

[23] Intermolecular interactions of dichloromethane with Pd(IV) organometallic compounds: can we use small basis sets in ab initio MP2 and DFT calculations? [J].

Visentin, T ;

Kochanski, E ;

Dedieu, A .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 431 (03) :255-265

[24] Study of intermolecular interaction between H2O and NO, CN, OH radicals and anions [J].

Zheng, WX ;

Pu, XM ;

Wang, WZ ;

Tian, AM .

ACTA CHIMICA SINICA, 2003, 61 (03) :336-344

[25] Density Functional Theory Study of Intermolecular Interaction between RDX and H2O [J].

Zeng, Xiu-Lin ;

Ju, Xue-Hai .

ADVANCED ENGINEERING MATERIALS III, PTS 1-3, 2013, 750-752 :1848-+

[26] Ab initio investigation of the CO4 and CO2N2 molecules as possible high-energy metastable species [J].

Averyanov, AS ;

Khait, YG ;

Puzanov, YV .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 367 :87-95

[27] Investigation of intermolecular interaction in molecular complex of tryptamine and benzoic acid by solid-state 2D NMR [J].

Terakita, A ;

Matsunaga, H ;

Ueda, T ;

Eguchi, T ;

Echigoya, M ;

Umemoto, K ;

Godo, M .

CHEMICAL & PHARMACEUTICAL BULLETIN, 2004, 52 (05) :546-551

[28] QM/MM study of N501 involved intermolecular interaction between SARS-CoV-2 receptor binding domain and antibody of human origin [J].

Liu, Yuemin ;

Sulaiman, Hana F. ;

Johnson, Bruce R. ;

Ma, Rulong ;

Gao, Yunxiang ;

Fernando, Harshica ;

Amarasekara, Ananda ;

Ashley-Oyewole, Andrea ;

Fan, Huajun ;

Ingram, Heaven N. ;

Briggs, James M. .

COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2023, 102

[29] Analysis of the intermolecular interaction between CH3OCH3, CF3OCH3, CF3OCF3, and CH4:: High level ab initio calculations [J].

Urata, S ;

Tsuzuki, S ;

Mikami, M ;

Takada, A ;

Uchimaru, T ;

Sekiya, A .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (15) :1472-1479

[30] Studies on Intermolecular Interaction of N-Glycidyltrimethyl Ammonium Chloride Modified Chitosan/N,N-Dimethyl-N-dodecyl-N-(2,3-epoxy propyl) Ammonium Chloride and Curcumin Delivery [J].

Zhang, Cangheng ;

Li, Yan ;

Xing, Shu ;

Yang, Xiaodeng ;

Zhao, Jinrong ;

Dong, Qiaoyan .

POLYMERS, 2022, 14 (10)

← 1 2 3 4 5 →