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Large-scale ab initio calculations of spectroscopic constants for CNCN

✍ Scribed by Peter Botschwina

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
529 KB
Volume
225
Category
Article
ISSN
0009-2614

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✦ Synopsis

Various spectroscopic constants of CNCN have been calculated by means of the single, double and perturbative triple excitation coupled cluster (CCSD (T) ) method. Throughout, good agreement with experiment is obtained and many predictions for isotopic species are made. The recommended equilibrium geometry, derived by combination of experimental and theoretical data,isR,,(C,,,N,,,)=l.l802A,R,, (N~,&)=1.3121 AandR,, (C~z,N~2,)=1.1584A.Theequilibriumdipolemoment is predicted to be A= -0.701 D, with the positive end at the terminal carbon site. The corresponding SCF value is more than twice aa large.

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