ABINITIO STUDIES OF THE STRUCTURE AND ENERGIES OF THE NO-HE AND NO-AR COMPLEXES

被引：7

作者：

CHALASINSKI, G ^{[1
]}

KUKAWSKATARNAWSKA, B ^{[1
]}

机构：

[1] SO ILLINOIS UNIV,DEPT CHEM & BIOCHEM,CARBONDALE,IL 62901

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 09期

关键词：

D O I：

10.1021/j100372a018

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 and energy of the NO-(3Σ- )⋯He(1S) system have been studied by means of the Moller-Plesset perturbation theory. The potential energy surface was found to be very flat and fairly isotropic, with three shallow minima. The global minimum was found for the collinear configuration N-O⋯He, RNO = 1.28 Å, ROHe = 3.25 Å, and De = 69 cm-1. For the same configuration we also studied the NO-(3Σ-)⋯Ar(1S) complex and found the well parameters ROAr = 3.25 Å and De = 509 cm-1, to be compared with the experimental estimate of De = 460 cm-1. In both systems the electron correlation contribution is very important and constitutes about half of the total interaction energy. © 1990 American Chemical Society.

引用

页码：3450 / 3454

页数：5

共 43 条

[31]

KNOWLES PJ, 1986, CHEM PHYS LETT, V113, P8

[32] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].

KRISHNAN, R ;

BINKLEY, JS ;

SEEGER, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654

[33] THE INTERACTING CORRELATED FRAGMENTS MODEL FOR WEAK-INTERACTIONS, BASIS SET SUPERPOSITION ERROR, AND THE HELIUM DIMER POTENTIAL [J].

LIU, B ;

MCLEAN, AD .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (04) :2348-2359

[34]

MASSEY HSW, 1977, NEGATIVE IONS

[35] MEDIUM-SIZE POLARIZED BASIS-SETS FOR HIGH-LEVEL CORRELATED CALCULATIONS OF MOLECULAR ELECTRIC PROPERTIES [J].

SADLEJ, AJ .

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1988, 53 (09) :1995-2016

[36] MOLECULAR PHOTODETACHMENT SPECTROMETRY .1. ELECTRON AFFINITY OF NITRIC-OXIDE AND MOLECULAR CONSTANTS OF NO- [J].

SIEGEL, MW ;

BENNETT, RA ;

CELOTTA, RJ ;

HALL, JL ;

LEVINE, J .

PHYSICAL REVIEW A, 1972, 6 (02) :607-&

[37] ABINITIO ELECTRONIC-STRUCTURE OF ANIONS [J].

SIMONS, J ;

JORDAN, KD .

CHEMICAL REVIEWS, 1987, 87 (03) :535-555

[38] ANISOTROPY OF CORRELATION-EFFECTS IN HYDROGEN-BONDED SYSTEMS - THE HF DIMER [J].

SZCZESNIAK, MM ;

CHALASINSKI, G .

CHEMICAL PHYSICS LETTERS, 1989, 161 (06) :532-538

[39] CORRECTION OF THE BASIS SET SUPERPOSITION ERROR IN SCF AND MP2 INTERACTION ENERGIES - THE WATER DIMER [J].

SZCZESNIAK, MM ;

SCHEINER, S .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (11) :6328-6335

[40] NO-3SIGMA- AND 1DELTA RESONANCES - THEORETICAL-ANALYSIS OF ELECTRON-SCATTERING DATA [J].

TEILLETBILLY, D ;

FIQUETFAYARD, F .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1977, 10 (04) :L111-L117

← 1 2 3 4 5 →