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Calculated spectroscopic properties of CCCN and CCNC

✍ Scribed by Miklós Fehér

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
264 KB
Volume
188
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations were carried out on CCCN and CCNC in order to predict their spectroscopic constants. Both restricted and unrestricted Hartree-Fock calculations were performed, utilizing a 6-31 G* basis set. Partial allowance for electron correlation was made by the MP2 method. Both molecules are expected to be linear and harmonic vibrational frequencies for both were calculated. Of the two isomers, CCCN is expected to be the more stable.

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