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Ab initio vibration—rotation coupling constants and the equilibrium geometries of NCCN and CNCN

✍ Scribed by Peter Botschwina; Jörg Flügge

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
403 KB
Volume
180
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium geometries of NCCN and CNCN were calculated from experimental ground-state rotational constants and ab initio values for the vibration-rotation coupling constants. For NCCN. R,,(NC)=1.1578(5) A and Rze(CC)= 1.3839(5) A were obtained, where estimated error bars are given in parentheses. The calculated equilibrium bond lengths of CNCN are R,,(CN)=1.1813(5)A,Rz.(NC)=1.3116(5) AandR%(CN)=l.1581(5) A.Ground-staterotationa~andcentrifugaldistortion constants are predicted with high accuracy for various isotopomers of NCCN.

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The theoretical part of the research, performed in Budapest, Hungary, was partially supported by grants from the Scientific Research Foundation of Hungary (OTKA 2101 and FO13962). G.W. and J.D. thank the A.T.P. "Planétologie" (CNRS) for financial support.