Theoretical study of the interaction CuCO+ with Ar

被引：1

作者：

Braga, M

Almeida, AL

Taft, CA

机构：

[1] CTR BRASILEIRO PESQUISAS FIS, BR-22290 RIO DE JANEIRO, BRAZIL

[2] CHALMERS UNIV TECHNOL, DEPT PHYS CHEM, S-41296 GOTHENBURG, SWEDEN

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 362卷 / 03期

关键词：

argon; cluster; CuCO+; rare gas-metal ion interaction;

D O I：

10.1016/0166-1280(95)04413-2

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：

Ab initio calculations at the Hartree-Fock level and including correlation effects using the modified coupled-pair functional method have been performed in order to investigate the bonding interactions in the ArCuCO+ and CuCOAr+ clusters, Only ArCuCO+ is bound, and the inclusion of correlation effects in this cluster considerably increases the binding energy.

引用

收藏

页码：359 / 363

页数：5

相关论文

共 27 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2]

ALMLOF J, MOL SWEDEN ELECTONIC

[3] THEORETICAL-STUDY OF NIAR+ [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR .

CHEMICAL PHYSICS LETTERS, 1989, 158 (05) :409-411

[4] THEORETICAL-STUDY OF THE BONDING IN MOLECULAR TRANSITION-METAL CATIONS [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1990, 9 (02) :149-185

[5] THE NATURE OF THE BONDING IN FECO,NICO, AND CUCO [J].

BAUSCHLICHER, CW ;

BAGUS, PS ;

NELIN, CJ ;

ROOS, BO .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (01) :354-364

[6] ON CORRELATION IN THE 1ST ROW TRANSITION-METAL ATOMS [J].

BAUSCHLICHER, CW ;

WALCH, SP ;

PARTIDGE, H .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (02) :1033-1039

[7] MOLECULAR-ORBITAL INTERACTION IN ISOLATED TRANSITION-METAL ATOMS [J].

BRAGA, M ;

TAFT, CA .

PHYSICAL REVIEW B, 1987, 36 (08) :4435-4438

[8] ON THE MULTIPLE-SCATTERING-CLUSTER MODEL OF THE TRANSITION-METAL ATOMS ISOLATED IN RARE-GAS MATRICES [J].

BRAGA, M ;

TAFT, CA .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (02) :922-925

[9] HYPERFINE INTERACTIONS OF FE AND CU SUBSTITUTIONAL IMPURITIES IN ARGON MATRIX [J].

BRAGA, M ;

TAFT, CA .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (05) :2969-2972

[10] THEORETICAL-STUDY OF THE INTERACTION OF FE, FE-(+), AND FECO WITH AR [J].

BRAGA, M ;

ALMEIDA, AL ;

TAFT, CA ;

HAMMOND, BL ;

LESTER, WA .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (08) :4867-4870