Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation
作者： Philippe Carbonniere , Vincenzo Barone
DOI: 10.1016/J.CPLETT.2004.10.020
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摘要: The performances of different density functionals and basis sets in the computation anharmonic frequencies semirigid molecules by a second-order perturbative treatment have been evaluated with reference to coupled cluster computations. Our results show that most errors are related harmonic part force field, so hybrid models which computed methods contributions obtained proper perform very good job. In this connection B3LYP/6-31+G(d,p) model appears particularly effective, whereas conventional not sufficiently reliable.
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Rudolf Burcl, Nicholas C Handy, Stuart Carter, Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 59, pp. 1881- 1893 ,(2003) , 10.1016/S1386-1425(02)00421-3
Vincenzo Barone, Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes Journal of Physical Chemistry A. ,vol. 108, pp. 4146- 4150 ,(2004) , 10.1021/JP0497662
Mathew D. Halls, H. Bernhard Schlegel, COMPARISON STUDY OF THE PREDICTION OF RAMAN INTENSITIES USING ELECTRONIC STRUCTURE METHODS Journal of Chemical Physics. ,vol. 111, pp. 8819- 8824 ,(1999) , 10.1063/1.480228
Jan M.L. Martin, Peter R. Taylor, Timothy J. Lee, The harmonic frequencies of benzene. A case for atomic natural orbital basis sets Chemical Physics Letters. ,vol. 275, pp. 414- 422 ,(1997) , 10.1016/S0009-2614(97)00735-5
Sigmar Dressler, Walter Thiel, Anharmonic force fields from density functional theory Chemical Physics Letters. ,vol. 273, pp. 71- 78 ,(1997) , 10.1016/S0009-2614(97)00552-6
J.M.L. Martin, J.P. Francois, R. Gijbels, THE ANHARMONIC FORCE FIELD OF THIOFORMALDEHYDE, H2CS, BY AB INITIO METHODS Journal of Molecular Spectroscopy. ,vol. 168, pp. 363- 373 ,(1994) , 10.1006/JMSP.1994.1285
Chengteh Lee, Weitao Yang, Robert G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B. ,vol. 37, pp. 785- 789 ,(1988) , 10.1103/PHYSREVB.37.785
John P. Perdew, Density-functional approximation for the correlation energy of the inhomogeneous electron gas Physical Review B. ,vol. 33, pp. 8822- 8824 ,(1986) , 10.1103/PHYSREVB.33.8822
Jianmin Tao, John P. Perdew, Viktor N. Staroverov, Gustavo E. Scuseria, Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. Physical Review Letters. ,vol. 91, pp. 146401- ,(2003) , 10.1103/PHYSREVLETT.91.146401
S. H. Vosko, L. Wilk, M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Canadian Journal of Physics. ,vol. 58, pp. 1200- 1211 ,(1980) , 10.1139/P80-159