The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases
作者： Cristina Puzzarini , Vincenzo Barone
DOI: 10.1016/J.CPLETT.2008.11.067
关键词: Computation 、 Soft matter 、 Quantum mechanics 、 Quantum 、 Molecular physics 、 Anharmonicity 、 Radical 、 Harmonic 、 Force field (chemistry) 、 Physics 、 Test case
摘要: Abstract The accuracy of anharmonic frequencies for semirigid free radicals obtained by a second order perturbative treatment based on CCSD(T) force fields is investigated the prototypical H 2 CN and F radicals. B3LYP computations show that most DFT errors are related to harmonic part field, so hybrid models in which computed coupled-cluster methods coupled contributions proper density functionals perform very well. This finding paves route toward computation accurate vibrational quite large unstable open-shell species current biological and/or technological interest.
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sci-hub.se 参考文章(31)
Marilyn E. Jacox, Vibrational and electronic spectra of the hydrogen atom + hydrogen cyanide reaction products trapped in solid argon The Journal of Physical Chemistry. ,vol. 91, pp. 6595- 6600 ,(1987) , 10.1021/J100311A008
K. Narahari Rao, C. Weldon Mathews, Molecular Spectroscopy: Modern Research msmr. ,(1972)
Jürgen Gauss, John F. Stanton, Analytic CCSD(T) second derivatives Chemical Physics Letters. ,vol. 276, pp. 70- 77 ,(1997) , 10.1016/S0009-2614(97)88036-0
David P. Tew, Wim Klopper, Miriam Heckert, Jürgen Gauss, Basis set limit CCSD(T) harmonic vibrational frequencies Journal of Physical Chemistry A. ,vol. 111, pp. 11242- 11248 ,(2007) , 10.1021/JP070851U
Didier Begue, Philippe Carbonniere, Vincenzo Barone, Claude Pouchan, Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case Chemical Physics Letters. ,vol. 416, pp. 206- 211 ,(2005) , 10.1016/J.CPLETT.2005.09.099
Cristina Puzzarini, Vincenzo Barone, Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F2NO Journal of Chemical Physics. ,vol. 129, pp. 084306- 084306 ,(2008) , 10.1063/1.2969820
Didier Begue, Abdessamad Benidar, Claude Pouchan, The vibrational spectra of vinylphosphine revisited: Infrared and theoretical studies from CCSD(T) and DFT anharmonic potential Chemical Physics Letters. ,vol. 430, pp. 215- 220 ,(2006) , 10.1016/J.CPLETT.2006.08.129
Cristina Puzzarini, The HCS∕HSC and HCS+∕HSC+ systems: molecular properties, isomerization, and energetics Journal of Chemical Physics. ,vol. 123, pp. 024313- 024313 ,(2005) , 10.1063/1.1953367
Philippe Carbonniere, Vincenzo Barone, Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation Chemical Physics Letters. ,vol. 399, pp. 226- 229 ,(2004) , 10.1016/J.CPLETT.2004.10.020
Vincenzo Barone, Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation Journal of Chemical Physics. ,vol. 120, pp. 3059- 3065 ,(2004) , 10.1063/1.1637580