Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||The harmonic frequencies of benzene: a case for atomic natural orbital basis sets|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1997|
|Publisher: ||Elsevier Science B.V.|
|Citation: ||Chemical physics letters, 275(3-4). p. 414-422|
|Abstract: ||The geometry and harmonic force field of benzene have been computed at the CCSD(T) level with basis sets of spdf quality. Two out-of-plane modes, ω4 and ω5 (and to a lesser extent ω17), exhibit a pathological basis set dep to basis set superposition error. Using an atomic natural orbital (ANO) basis set of [4s3p2d1η/4s2p] quality, the best available experimentally derived harmonic frequencies can be reproduced with an RMS error of 6 cm−1 without any empirical corrections. We strongly recommend the use of ANO basis sets for accurate frequency calculations on unsaturated and aromatic systems. Our best estimate for the equilibrium geometry is re(CC) = 1.392(2), re(CH) = 1.081 Å.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.