Structure and potential energy surface of Na+/0•(O2)n (n=1-3) complexes

被引：7

作者：

Dawoud, Jamal N. ^{[1
]}

Fasfous, Ismail I. ^{[1
]}

Harahsheh, Tareq K. ^{[1
]}

机构：

[1] Hashemite Univ, Fac Sci, Dept Chem, Zarqa 13115, Jordan

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2014年 / 1027卷

关键词：

Density functional theory; Sodium ion complexes; Sodium peroxide; Electrostatic interaction; Oxygen; SODIUM SUPEROXIDE; AB-INITIO; ADSORPTION; ZEOLITES; N-2; IR; THERMODYNAMICS; COADSORPTION; SPECTROSCOPY; IONIZATION;

D O I：

10.1016/j.comptc.2013.10.025

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The bonding and structures of sodium oxides complexes, Na+/0.(O-2)(n), were studied at various levels of density functional theory (DFT). The neutral sodium complexes have stronger binding energies than those of cationic sodium complexes. The mono-ligated complex exhibited the shortest Na-O distance and the strongest bond dissociation energy in these two sets of complexes. In addition, the neutral and cationic sodium complexes have identical sequential bond dissociation energy trends that are highly dependent on the strength of the electrostatic interaction within the complex. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：62 / 72

页数：11

共 50 条

[21] O2 adsorption on AunRh n=1-5 neutral and charged clusters [J].

Buendia, Fernando ;

Beltran, Marcela R. .

EUROPEAN PHYSICAL JOURNAL D, 2016, 70 (04)

[22] ab initio study of structure and energy of Be2+⋅(CO)1-3 complexes [J].

Dawoud, Jamal N. ;

Sallabi, A. K. .

JOURNAL OF CHEMICAL SCIENCES, 2025, 137 (01)

[23] IR mass-resolved spectroscopy of complexes without chromophore: Cyclohexanol • (H2O)n, n=1-3 and cyclohexanol dimer [J].

Leon, Iker ;

Montero, Raul ;

Longarte, Asier ;

Fernandeza, Jose A. .

JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (17)

[24] Qantum-Mechanical Study of the Collision Dynamics of O2(3Σg-) + O2(3Σg-) on a New ab Initio Potential Energy Surface [J].

Perez-Rios, Jesus ;

Bartolomei, Massimiliano ;

Campos-Martinez, Jose ;

Hernandez, Marta I. ;

Hernandez-Lamoneda, Ramon .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (52) :14952-14960

[25] Photoelectron imaging and photodissociation of ozonide in O3-•(O2)n (n=1-4) clusters [J].

Mann, Jennifer E. ;

Troyer, Mary E. ;

Jarrold, Caroline Chick .

JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (12)

[26] Assignment of photoelectron spectra of (TiO2)n with n=1-3 [J].

Liu, Yuzhen ;

Yuan, Yongbo ;

Wang, Zhoubin ;

Deng, Kaiming ;

Xiao, Chuanyun ;

Li, Qunxiang .

JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (17)

[27] Dissociation cross sections for N2 + N → 3N and O2 + O → 3O using the QCT method [J].

Mankodi, Tapan K. ;

Bhandarkar, Upendra V. ;

Puranik, Bhalchandra P. .

JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (20)

[28] Photoreaction Study of Methanol Adsorption Complexes on VO2(V2O5)n+ (n=1-3) Clusters at 355 nm [J].

Xu, Bo ;

Meng, Jing-Heng ;

Hei, Sheng-Gui .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (32) :18488-18495

[29] Rovibrational spectrum and potential energy surface of the N2-N2O van der Waals complex [J].

Zheng, Rui ;

Zhu, Yu ;

Li, Song ;

Fang, Min ;

Duan, Chuanxi .

JOURNAL OF MOLECULAR SPECTROSCOPY, 2011, 265 (02) :102-105

[30] Study on potential energy functions and spectrum constants of VOn± (n=0, 1, 2) [J].

Du Quan ;

Wang Ling ;

Shen Xiao-Hong ;

Gao Tao .

ACTA PHYSICA SINICA, 2006, 55 (12) :6308-6314

← 1 2 3 4 5 →