๐”– Bobbio Scriptorium
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The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations

โœ Scribed by S. Cradock; R.H. Findlay; M.H. Palmer


Publisher
Elsevier Science
Year
1973
Tongue
French
Weight
633 KB
Volume
29
Category
Article
ISSN
0040-4020

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๐Ÿ“œ SIMILAR VOLUMES


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A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini

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Ab initio molecular orbital calculations were performed on 2-deoxy-beta-D-glycero-tetrofuranose (1) using the 6-31G\* basis set to evaluate the effect of ring conformation on the molecular parameters (bond lengths, angles, and torsions). Geometric optimizations were conducted on the planar and ten e