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A DFT study of the ground state of the N 3 radical
Author(s) -
Słupski Romauld B.,
Wasilewski Jan
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560602
Subject(s) - basis set , ground state , basis (linear algebra) , degenerate energy levels , gaussian , hessian matrix , chemistry , open shell , computational chemistry , type (biology) , quality (philosophy) , physics , molecular physics , atomic physics , quantum mechanics , mathematics , density functional theory , geometry , ecology , biology
The X 2 Π g ground state of the N 3 radical has been studied by means of the DFT approach with inclusion of nonlocal (gradient) terms. Many different Gaussian basis sets of increasing quality, from small split‐shell type up to the TZPP class, have been used. For each of the basis sets, the experimentally known linear symmetric conformation has been optimized using the analytical gradient technique and the vibrational fundamentals have been calculated in the harmonic approximation using the numerical Hessian. For comparison, the standard UHF‐type calculations have also been performed. Despite the fact that the Kohn‐Sham equations have been resolved in the spin‐ and symmetryunrestricted manner, the nonlocal version of DFT is able to describe correctly the geometric properties and vibrational spectrum of this open‐shell degenerate state, provided that a good quality polarized basis set is used. © 1995 John Wiley & Sons, Inc.