An ab initio and DFT study of (N2)2 dimers

被引：56

作者：

Couronne, O ^{[1
]}

Ellinger, Y ^{[1
]}

机构：

[1] Ecole Normale Super, Lab Etud Theor Milieux Extremes, F-75231 Paris 05, France

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 306卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)00431-5

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 structure of van der Waals dimers (N-2)(2) is studied using ab initio and density functional calculations. The potential energy surfaces corrected a priori for basis set superposition errors are necessary for determining both the geometries and the vibrational frequencies. With both ab initio MP2, MP4 and DFT PW91-PW91 levels of theory, the T-shaped and canted conformations appear to be the most stable, within 1-5 cm(-1) of each other. The DFT PW91-PW91 dissociation energy is 67 cm(-1) and an upper limit to the barrier to internal motion is 30 cm(-1), both in excellent agreement with the values deduced from IR measurements. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：71 / 77

页数：7

共 33 条

[11] BENZENE O-2 INTERACTION POTENTIAL FROM ABINITIO CALCULATIONS [J].

GRANUCCI, G ;

PERSICO, M .

CHEMICAL PHYSICS LETTERS, 1993, 205 (2-3) :331-336

[12] ELECTRON CORRELATION-EFFECTS ON THE N-2-N-2 INTERACTION [J].

HAY, PJ ;

PACK, RT ;

MARTIN, RL .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (03) :1360-1372

[13] INTERMOLECULAR INTERACTIONS BETWEEN MEDIUM-SIZED SYSTEMS - NONEMPIRICAL AND EMPIRICAL CALCULATIONS OF INTERACTION ENERGIES - SUCCESSES AND FAILURES [J].

HOBZA, P ;

ZAHRADNIK, R .

CHEMICAL REVIEWS, 1988, 88 (06) :871-897

[14] STRUCTURE AND PROPERTIES OF BENZENE-CONTAINING MOLECULAR CLUSTERS - NONEMPIRICAL AB-INITIO CALCULATIONS AND EXPERIMENTS [J].

HOBZA, P ;

SELZLE, HL ;

SCHLAG, EW .

CHEMICAL REVIEWS, 1994, 94 (07) :1767-1785

[15]

JONSSON B, 1981, J CHEM PHYS, V74, P2896, DOI 10.1063/1.441409

[16] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[17] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[18] TOWARDS AN INTERMOLECULAR POTENTIAL FOR NITROGEN [J].

LING, MSH ;

RIGBY, M .

MOLECULAR PHYSICS, 1984, 51 (04) :855-882

[19] The infrared spectrum of the (N-2)(2) van-der Waals molecule [J].

Long, Charles A. ;

Henderson, Giles ;

Ewing, George E. .

CHEMICAL PHYSICS, 1973, 2 (04) :485-489

[20] The electroaffinity of O-2 by DFT and coupled MCSCF perturbation approaches. A computational experiment [J].

Parisel, O ;

Ellinger, Y ;

GiessnerPrettre, C .

CHEMICAL PHYSICS LETTERS, 1996, 250 (02) :178-186

← 1 2 3 4 →