Health & Environmental Research Online (HERO)


Print Feedback Export to File
4006626 
Journal Article 
AN MP2 STUDY OF THE C2H2 ... CO COMPLEX AND ITS ISOTOPOMERS 
Dealmeida, WB; Craw, JS 
1993 
Yes 
Chemical Physics
ISSN: 0301-0104 
169 
2 
185-193 
WOS:A1993KK31500005 
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.