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Molecular orbital studies of dinitrogen tetroxide and related molecules

✍ Scribed by R.L. Griffiths; R.G.A.R. Maclagan; L.F. Phillips


Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
817 KB
Volume
3
Category
Article
ISSN
0301-0104

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Young's modulus E for polyethylene in the chain direction is calculated with molecular orbital theory applied to n-alkanes C3Hs through n-Cl3HZ8 and analyzed with the clusterdifference method. Semiempirical CNDO, MNDO, and AM1 models and ab initio HF/ STO-3G, HF/6-31G, HF/6-31G\*, and MP2/6-31G\* mo