A comparative theoretical study of hydrazine

Document Type

Article

Date of Original Version

5-25-1992

Abstract

Standard basis sets were used to investigate the geometry, rotational energy variation, rotational dipole moment variation and vibrational spectrum of hydrazine. Mixed basis sets, where the hydrogen atoms are represented by a 22 and/or a 211 basis set, while the nitrogen atoms are represented by a 6-21G basis set, were also used to investigate the properties of hydrazine. The results obtained with the 62122 mixed basis set are closer to experimental values for the properties of hydrazine studied here than are the results obtained with the standard basis sets, at the single configuration level, and are comparable to those obtained using third-order Møller-Plesset, CID and configuration-interaction methods. The ab initio results were used to obtain and parameterize force fields for molecular-mechanics calculations on hydrazine. The results of this investigation are compared to those obtained in a variety of previous studies. © 1992.

Publication Title, e.g., Journal

Journal of Molecular Structure: THEOCHEM

Volume

257

Issue

3-4

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