A GAUSSIAN-2 AB-INITIO STUDY OF VAN-DER-WAALS DIMERS R1R2 AND THEIR CATIONS R1R2+ (R1,R2=HE,NE,AR, AND KR)

被引：36

作者：

MA, NL

LI, WK

NG, CY

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,US DOE,AMES LAB,AMES,IA 50011

[2] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 05期

关键词：

D O I：

10.1063/1.466159

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：

Predictions for the ionization energies (I.E.s) of van der Waals dimers R1R2 and the bond dissociation energies (D0's) of the dimer ions R1R2+ (R1, R2=He, Ne, Ar, and Kr) have been calculated using the ab initio Gaussian-2 theoretical procedure. Despite only fair agreements observed between theoretical and experimental geometries, the theoretical I.E.s and D0's are found to be in excellent agreement with available experimental findings.

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页码：3617 / 3621

页数：5

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共 45 条

[1] COMPACT CONTRACTED BASIS-SETS FOR 3RD-ROW ATOMS - GA-KR [J].

BINNING, RC ;

CURTISS, LA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (10) :1206-1216

[2] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[3] PHOTODISSOCIATION OF NE-2(+) [J].

BROSTROM, L ;

LARSSON, M ;

MANNERVIK, S ;

SHORT, RT ;

SONNEK, D .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1991, 87 (06) :797-802

[4] THEORETICAL-STUDIES OF VANDERWAALS MOLECULES AND INTERMOLECULAR FORCES [J].

BUCKINGHAM, AD ;

FOWLER, PW ;

HUTSON, JM .

CHEMICAL REVIEWS, 1988, 88 (06) :963-988

[5] A GAUSSIAN-2 ABINITIO STUDY OF CH2SH, CH2S-, CH3S-, CH2SH-, CH3SH-, CH3+, AND CH3SH+ [J].

CHIU, SW ;

LI, WK ;

TZENG, WB ;

NG, CY .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (09) :6557-6568

[6] THEORETICAL-STUDY OF THE ORGANOSULFUR SYSTEMS CSHN (N = 0-4) AND CSHN+ (N = 0-5) - DISSOCIATION-ENERGIES, IONIZATION ENERGIES, AND ENTHALPIES OF FORMATION [J].

CURTISS, LA ;

NOBES, RH ;

POPLE, JA ;

RADOM, L .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (09) :6766-6773

[7] ENERGIES OF CH2OH, CH3O, AND RELATED-COMPOUNDS [J].

CURTISS, LA ;

KOCK, LD ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (06) :4040-4043

[8] GAUSSIAN-2 THEORY FOR MOLECULAR-ENERGIES OF 1ST-ROW AND 2ND-ROW COMPOUNDS [J].

CURTISS, LA ;

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7221-7230

[9] SPECTRUM OF HENE+ [J].

DABROWSKI, I ;

HERZBERG, G .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1978, 73 (02) :183-214

[10] PHOTO-IONIZATION OF THE AR2 DIMER [J].

DEHMER, PM ;

POLIAKOFF, ED .

CHEMICAL PHYSICS LETTERS, 1981, 77 (02) :326-320

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