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AB INITIO LCAO-MO-SCF CALCULATIONS FOR METHYL NITRATE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9240

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Title: AB INITIO LCAO-MO-SCF CALCULATIONS FOR METHYL NITRATE
Creators: Adams, George F.
Issue Date: 1975
Abstract: The results of ab initio self-consistent field molecular orbital calculations for methyl nitrate will be presented. Two different basis sets have been employed, an STO-3G minimal basis set and a (9s5p/4s2p)(4s/2s) basis set. $Huzinaga’s^{1}$ Gaussian primitives have been contracted using Dunning’s $scheme^{2}$. The calculations will be used to interpret X-ray photoelectron spectroscopic data for the $molecule,^{3}$ and predicted values of some molecular properties will be presented. Preliminary calculations on several excited electronic states will be discussed, with particular attention given to the 3$^{1}$A$^{\prime}$ state.
URI: http://hdl.handle.net/1811/9240
Other Identifiers: 1975-FD-03
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