Electronic Resource
Springer
Theoretical chemistry accounts
52 (1979), S. 341-344
ISSN:
1432-2234
Keywords:
Bond order of C2 and N2
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The commonly adopted bond order values of C2 and N2 are critically investigated with a new bond order concept. Ab initio calculations with extended basis sets suggest that C2 can be described by a double to triple bond closer to acetylene than to ethylene and N2 by a triple bond. The basis set dependence is discussed. Also a relation between the number of basis functions, MO's and non-vanishing eigenvalues of the bond order parts of the density matrix is presented.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549093
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