AN MP2 STUDY OF THE C2H2 ... CO COMPLEX AND ITS ISOTOPOMERS

被引：9

作者：

DEALMEIDA, WB ^{[1
]}

CRAW, JS ^{[1
]}

机构：

[1] UNIV SYDNEY,DEPT THEORET CHEM,SYDNEY,NSW 2006,AUSTRALIA

来源：

CHEMICAL PHYSICS | 1993年 / 169卷 / 02期

关键词：

D O I：

10.1016/0301-0104(93)80076-L

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 equilibrium geometry and infrared spectra for the five isotopomers of the linear weakly bound complex between the C2H2 and CO monomeric units have been calculated at the MP2 (Moller-Plesset second-order perturbation theory) level employing the [5s4p1d/3s1p] basis set. The energy barrier for interconversion between the DCCH...CO and HCCD... CO configurations is evaluated with the HCCD...CO isotopomer predicted to be the more stable form. The dipole moment and nuclear-quadrupole coupling constant are also calculated. There is good agreement with a recent experimental study.

引用

页码：185 / 193

页数：9

共 44 条

[1] C2H2-CO COMPLEX - ABINITIO CALCULATIONS WITH THE COUPLED-CLUSTER METHOD AND 1ST-ORDER CORRELATION ORBITALS [J].

ADAMOWICZ, L .

CHEMICAL PHYSICS LETTERS, 1992, 192 (2-3) :199-204

[2]

AMOS RD, 1987, CADPAC CAMBRIDGE ANA

[3] NEW METHOD FOR OBSERVING THE ROTATIONAL SPECTRA OF WEAK MOLECULAR-COMPLEXES - KRHCL [J].

BALLE, TJ ;

CAMPBELL, EJ ;

KEENAN, MR ;

FLYGARE, WH .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (02) :922-932

[4] THE LINEAR AND T-SHAPED ISOMERS OF C2H2-HCN - VIBRATIONAL DYNAMICS FROM INFRARED-SPECTROSCOPY AND ABINITIO THEORY [J].

BLOCK, PA ;

JUCKS, KW ;

PEDERSEN, LG ;

MILLER, RE .

CHEMICAL PHYSICS, 1989, 139 (01) :15-30

[5] 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-&

[6] THE INFRARED-SPECTRUM OF THE METHYLIDYNE-PHOSPHINE DIMER, (HCP)2 [J].

CRAW, JS ;

DEALMEIDA, WB .

CHEMICAL PHYSICS LETTERS, 1991, 177 (06) :517-520

[7] ABINITIO VIBRATIONAL-SPECTRUM OF THE H-BONDED TRIMERS (HCN)2HF AND HCN(HF)2 [J].

DEALMEIDA, WB ;

HINCHLIFFE, A .

MOLECULAR PHYSICS, 1990, 69 (02) :305-318

[8] ABINITIO CALCULATIONS OF ELECTRIC-FIELD GRADIENT FOR THE B ... H-CL DIMERS - B = CO, HCN, H2O, H2S, C2H2, C2H4, NH3, PH3 AND CH3CN [J].

DEALMEIDA, WB ;

HINCHLIFFE, A .

CHEMICAL PHYSICS, 1989, 137 (1-3) :143-156

[9] AN ABINITIO STUDY OF THE CO2 ... C2H2 BINARY COMPLEX [J].

DEALMEIDA, WB .

CHEMICAL PHYSICS, 1990, 141 (2-3) :297-309

[10] DETERMINATION OF THE STRUCTURAL PARAMETERS FOR THE VANDERWAALS COMPLEXES BETWEEN N-2 AND CLF MOLECULES [J].

DEALMEIDA, WB ;

BARKER, DA ;

HINCHLIFFE, A .

CHEMICAL PHYSICS LETTERS, 1992, 194 (4-6) :477-481

← 1 2 3 4 5 →