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An ab initio calculation of the structure and scaled quantum mechanical harmonic force field of nitromethane

✍ Scribed by Charles W. Bock; S.V. Krasnoshchiokov; L.V. Khristenko; Yu.N. Panchenko; Yu.A. Pentin

Book ID
119116913
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
691 KB
Volume
149
Category
Article
ISSN
0166-1280

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The equilibrium structure of 1,2,5-oxadiazole has been calculated ab initio at the CCSD(T) level using a polarized valence quadruple ζ basis set. The harmonic force field has also been calculated at the MP2/cc-pVTZ, B3LYP/6-311++G(3df, 2pd), and B3LYP/cc-pVQZ levels. These force fields have been sub