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Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
1. Computational Strategies for Spectroscopy, from Small Molecules to Nano Systems, edited by V. Barone (John Wiley & Sons, Inc., Hoboken, NJ, 2011).
2. Computational Spectroscopy, edited by J. Grunenberg (Wiley-VCH Verlag GmbH & Co. KGaA, 2010).
3. Frontiers of Molecular Spectroscopy, edited by J. Laane (Elsevier, Amsterdam, 2009).
4. Comprehensive Chiroptical Spectroscopy: Instrumentation, Methodologies, and Theoretical Simulations, edited by N. Berova, P. L. Polavarapu, K. Nakanishi, and R. W. Woody (John Wiley & Sons, Inc., Hoboken, NJ, 2012), Vol. 1.
7. P. Jensen and P. R. Bunker, Computational Molecular Spectroscopy (John Wiley and Sons Ltd., Chichester, 2000).
8. Handbook of High-Resolution Spectroscopy, edited by M. Quack and F. Merkt (John Wiley & Sons, Inc., 2011), p. 2182.
15. Vibrational Spectroscopy in Life Science, edited by F. Siebert and P. Hildebrandt (Wiley-VCH Verlag GmbH and Co. KGaA, 2008).
16. Single Molecule Spectroscopy in Chemistry, Physics and Biology: Nobel Symposium, edited by G. Astrid, R. Rudolf, and W. Jerker (Springer-Verlag, Berlin, 2010).
33. D. S. N. Parker, F. Zhang, Y. S. Kim, R. I. Kaiser, A. Landera, V. V. Kislov, A. M. Mebel, and A. G. G. M. Tielens, Proc. Natl. Acad. Sci. U.S.A. 109, 53 (2012).
34. M. Chase, NIST-JANAF Thermochemical Tables, 4th ed., Journal of Physical and Chemical Reference Data Monograph No. 9 (American Institute of Physics, 1998).
36. R. J. McMahon, M. C. McCarthy, C. A. Gottlieb, J. B. Dudek, J. F. Stanton, and P. Thaddeus, Astrophys. J. Lett. 590, L61 (2003).
37. A. V. Friderichsen, J. G. Radziszewski, M. R. Nimlos, P. R. Winter, D. C. Dayton, D. E. David, and G. B. Ellison, J. Am. Chem. Soc. 123, 1977 (2001).
50. J. F. Stanton
, J. Gauss
, M. E. Harding
, and P. G. Szalay
a quantum chemical program package, 2011
, with contributions from A. A. Auer
, R. J. Bartlett
, U. Benedikt
, C. Berger
, D. E. Bernholdt
, Y. J. Bomble
, O. Christiansen
, M. Heckert
, O. Heun
, C. Huber
, T.-C. Jagau
, D. Jonsson
, J. Jusélius
, K. Klein
, W. J. Lauderdale
, D. Matthews
, T. Metzroth
, L. A. Mück
, D. P. O'Neill
, D. R. Price
, E. Prochnow
, C. Puzzarini
, K. Ruud
, F. Schiffmann
, W. Schwalbach
, S. Stopkowicz
, A. Tajti
, J. Vázquez
, F. Wang
, J. D. Watts
and the integral packages MOLECULE
and P. R. Taylor
(P. R. Taylor
, H. J. Aa. Jensen
, P. Jørgensen
, and J. Olsen
), and ECP routines by A. V. Mitin
and C. van Wüllen
, see http://www.cfour.de
for the current version.
55. A. Tajti, P. G. Szalay, A. G. Császár, M. Kallay, J. Gauss, E. F. Valeev, B. A. Flowers, J. Vázquez, and J. F. Stanton, J. Chem. Phys. 121, 11599 (2004).
59. C. E. Moore, Atomic Energy Levels, NSRDS-NBS 35, Office of Standard Reference Data, (National Bureau of Standards, Washington, D.C., 1971).
MRCC, a quantum chemical program suite written by M. Kállay
, Z. Rolik
, I. Ladjánszki
, L. Szegedy
, B. Ladóczki
, J. Csontos
, and B. Kornis
. See also Z. Rolik
and M. Kállay
, J. Chem. Phys. 135
) as well as www.mrcc.hu
67.While the CFOUR code allows UHF-CCSDT energy calculations, for first-order properties is required to resort to the mrcc package.
72.The smallest basis set allowing reasonable computations of isotropic hyperfine coupling constants is a polarized double-zeta set augmented by both contracted and diffuse s functions and only loosely contracted in the outer-core inner-valence region. On these grounds, the EPR-II basis set has been built adding a set of tight s functions (ζ = 6.65 times the tightest original s function), and the polarization part of the cc-pVDZ set to the Huzinaga (9,5;4) set. Single sets of diffuse s, p functions have been included for non-hydrogen atoms, whereas a second tighter s function (ζ = 6 times the previous one) has been added on hydrogen. As usual, a scale factor of 1.2 has been introduced in the s part of hydrogen for molecular computations. Next, a smooth [6,3,1;4,1] contraction has been obtained from B3LYP atomic computations.
73.The EPR-III has been built in a similar way to EPR-II, i.e., by adding diffuse s, p functions from the aug-cc-pVTZ set and the polarization part of the cc-pVTZ set to the (11,7) Huzinaga set. The final contraction pattern [7,4,2,1] is obtained again from B3LYP atomic calculations. The basis set for hydrogen is the same as EPR-II except for the use of two p sets (ζ=1.407, 0.388) instead one and for the addition of a diffuse s function (ζ = 0.048).
74. C. Cappelli and M. Biczysko, “Time-independent approach to vibrational spectroscopies,” in Computational Strategies for Spectroscopy, from Small Molecules to Nano Systems (John Wiley & Sons, Inc., 2011), pp. 309–360.
76. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by K. N. Rao and C. W. Mathews (Academic, New York, 1972).
86. J. F. Gaw, A. Willetts, W. H. Green, and N. C. Handy, “Spectro – a program for derivation of spectroscopic constants from provided quartic force fields and cubic dipole fields,” in Advances in Molecular Vibrations and Collision Dynamics (JAI Press, 1991), pp. 169–185.
95. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 09, Revision D.01, Gaussian, Inc., Wallingford, CT, 2013.
98. M. Biczysko, J. Bloino, G. Brancato, I. Cacelli, C. Cappelli, A. Ferretti, A. Lami, S. Monti, A. Pedone, G. Prampolini, C. Puzzarini, F. Santoro, F. Trani, and G. Villani, Theor. Chem. Acc. 131, 1201 (2012).
99. T. Helgaker, P. Jørgensen, and J. Olsen, Electronic-Structure Theory (Wiley, Chichester, 2000).
106. F. Pawlowski, P. Jørgensen, J. Olsen, F. Hegelund, T. Helgaker, J. Gauss, K. L. Bak, and J. F. Stanton, J. Chem. Phys. 116, 6482 (2002).
107.Since the phenyl radical is planar, for each isotopic species there is a relation involving the three rotational constants (C−1 = A−1 + B−1) and only two of them are thus independent. For more details, the reader is referred to Refs. 10 and references therein.
116. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (McGraw-Hill, New York, 1955).
119. G. T. Buckingham, C.-H. Chang, and D. J. Nesbitt, “High-resolution rovibrational spectroscopy of jet-cooled phenyl radical: The v19 out-of-phase symmetric CH stretch,” J. Phys. Chem. A (published online).
120.The semi-diagonal quartic force field includes the 3rd and semi-diagonal 4th force constants generated from numerical differentiation of the analytical 2nd derivatives, therefore the quality of the latter directly affects the quality of anharmonic corrections.
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