Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case
作者： Didier Begue , Philippe Carbonniere , Vincenzo Barone , Claude Pouchan
DOI: 10.1016/J.CPLETT.2005.09.099
关键词: Anharmonicity 、 Spectral line 、 Quartic function 、 Ab initio 、 Formaldehyde 、 Acetonitrile 、 Microemulsion 、 Chemistry 、 Soft matter 、 Analytical chemistry
摘要: Abstract We report the anharmonic spectra calculated for formaldehyde in acetonitrile solution using quartic force fields obtained at different levels of theory connection with SCI-PCM continuum solvent model. The fair agreement observed experimental data and shifts relative to gas phase shows that CCSD(T)/cc-pVQZ/SCIPCM hybrid CCSD(T)/cc-pVTZ//B3LYP/6-31+G(d,p)/SCIPCM approaches can be recommended calculate reliable vibrational medium size systems.
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Philippe Carbonniere, Didier Begue, Alain Dargelos, Claude Pouchan, Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design principles and practice of constraint programming. ,vol. 300, pp. 41- 51 ,(2004) , 10.1016/J.CHEMPHYS.2004.01.007
Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi, Quantum Mechanical Continuum Solvation Models Chemical Reviews. ,vol. 105, pp. 2999- 3094 ,(2005) , 10.1021/CR9904009
J.-L. Rivail, D. Rinaldi, V. Dillet, Modélisation des systèmes complexes. Effets de solvant sur les modes de vibration d'un soluté au sein d'une solution Journal De Chimie Physique Et De Physico-chimie Biologique. ,vol. 95, pp. 1818- 1830 ,(1998) , 10.1051/JCP:1998342
James B. Foresman, Todd A. Keith, Kenneth B. Wiberg, John Snoonian, Michael J. Frisch, Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations The Journal of Physical Chemistry. ,vol. 100, pp. 16098- 16104 ,(1996) , 10.1021/JP960488J
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
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, Roberto Improta, Nadia Rega, Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach Theoretical Chemistry Accounts. ,vol. 111, pp. 237- 245 ,(2004) , 10.1007/S00214-003-0541-4
Nicole R. Brinkmann, Ian Carmichael, B3LYP investigation of HPO2, trans-HOPO, cis-HOPO, and their radical anions Journal of Physical Chemistry A. ,vol. 108, pp. 9390- 9399 ,(2004) , 10.1021/JP0402176
Maurizio Cossi, Nadia Rega, Giovanni Scalmani, Vincenzo Barone, Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. Journal of Computational Chemistry. ,vol. 24, pp. 669- 681 ,(2003) , 10.1002/JCC.10189
Solvent effects in infra-red spectroscopy Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences. ,vol. 248, pp. 169- 182 ,(1958) , 10.1098/RSPA.1958.0237