M. Katoh, Y. Kotani, T. Hirata, and . Okada, Triplet exciton formation in a benzophenone single crystal studied by picosecond time-resolved absorption spectroscopy, Chemical Physics Letters, vol.264, issue.6, pp.631-635, 1997.
DOI : 10.1016/S0009-2614(96)01389-9

C. Alo¨?sealo¨?se, L. Ruckebusch, J. Blanchet, G. Réhault, J. Buntix et al., (n,??*) States Intersystem Crossing Reinvestigated by Ultrafast Absorption Spectroscopy and Multivariate Curve Resolution, The Journal of Physical Chemistry A, vol.112, issue.2, pp.224-231, 2008.
DOI : 10.1021/jp075829f

T. Ohmori, M. Suzuki, and . Ito, Why does intersystem crossing occur in isolated molecules of benzaldehyde, acetophenone, and benzophenone?, The Journal of Physical Chemistry, vol.92, issue.5, pp.1086-1093, 1988.
DOI : 10.1021/j100316a019

F. Mcgarry, C. E. Doubleday, C. Wu, H. A. Staab, and N. J. Turro, UV???vis absorption studies of singlet to triplet intersystem crossing rates of aromatic ketones: effects of molecular geometry, Journal of Photochemistry and Photobiology A: Chemistry, vol.77, issue.2-3, pp.109-117, 1994.
DOI : 10.1016/1010-6030(94)80033-2

. El-sayed, Triplet state. Its radiative and nonradiative properties, Accounts of Chemical Research, vol.1, issue.1, pp.8-16, 1968.
DOI : 10.1021/ar50001a002

S. Yabumoto, H. Sato, and . Hamaguchi, Vibrational and electronic infrared absorption spectra of benzophenone in the lowest excited triplet state, Chemical Physics Letters, vol.416, issue.1-3, pp.100-103, 2005.
DOI : 10.1016/j.cplett.2005.09.025

S. Fuß, A. M. Cochbrunner, T. Müller, W. E. Chikarski, S. A. Schmid et al., Pathway approach to ultrafast photochemistry: potential surfaces, conical intersections and isomerizations of small polyenes, Chemical Physics, vol.232, issue.1-2, pp.161-174, 1998.
DOI : 10.1016/S0301-0104(98)00114-1

A. Robb, M. Garavelli, M. Olivucci, and F. Bernardi, A Computational Strategy for Organic Photochemistry, Rev. Comput. Chem, vol.15, pp.87-146, 2000.
DOI : 10.1002/9780470125922.ch2

R. El-sayed and . Leyerle, nonradiative process, The Journal of Chemical Physics, vol.62, issue.4, pp.1579-1580, 1975.
DOI : 10.1063/1.430575

Y. Matsushita, K. Kajii, and . Obi, Photochemical reaction of excited benzophenone in the gas phase, The Journal of Physical Chemistry, vol.96, issue.11, pp.4455-4458, 1992.
DOI : 10.1021/j100190a061

K. Miyasaka, K. Morita, N. Kamada, and . Mataga, -Dimethylaniline in Acetonitrile Solution, Bulletin of the Chemical Society of Japan, vol.63, issue.12, pp.3385-3397, 1990.
DOI : 10.1246/bcsj.63.3385

URL : https://hal.archives-ouvertes.fr/in2p3-01333933

R. Weigend and . Ahlrichs, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy, Physical Chemistry Chemical Physics, vol.110, issue.16, pp.3297-3305, 2005.
DOI : 10.1039/b508541a

P. Perdew, M. Ernzerhof, and K. Burke, Rationale for mixing exact exchange with density functional approximations, The Journal of Chemical Physics, vol.105, issue.22, pp.9982-9985, 1996.
DOI : 10.1063/1.472933

V. Adamo and . Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.110, issue.13, pp.6158-6170, 1999.
DOI : 10.1063/1.478522

O. and R. In, Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry, pp.399-445, 1987.

O. Roos, P. R. Taylor, and P. E. Siegbahn, A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach, Chemical Physics, vol.48, issue.2, pp.157-173, 1980.
DOI : 10.1016/0301-0104(80)80045-0

-. Widmark, P. Malmqvist, and B. O. Roos, Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions, Theoretica Chimica Acta, vol.52, issue.5, pp.291-306, 1991.
DOI : 10.1007/BF01120130

D. Vico, M. Olivucci, and R. Lindh, New General Tools for Constrained Geometry Optimizations, Journal of Chemical Theory and Computation, vol.1, issue.5, pp.1029-1037, 2005.
DOI : 10.1021/ct0500949

?. A. Malmqvist, B. O. Roos, and B. Schimmelpfennig, The restricted active space (RAS) state interaction approach with spin???orbit coupling, Chemical Physics Letters, vol.357, issue.3-4, pp.230-240, 2002.
DOI : 10.1016/S0009-2614(02)00498-0

B. O. Roos and P. Malmqvist, Relativistic quantum chemistry: the multiconfigurational approach, Physical Chemistry Chemical Physics, vol.6, issue.11, pp.2919-2927, 2004.
DOI : 10.1039/b401472n

A. Heß, C. M. Marian, U. Wahlgren, and O. Gropen, A mean-field spin-orbit method applicable to correlated wavefunctions, Chemical Physics Letters, vol.251, issue.5-6, pp.365-371, 1996.
DOI : 10.1016/0009-2614(96)00119-4

P. Andersson, B. O. Malmqvist, and . Roos, Second???order perturbation theory with a complete active space self???consistent field reference function, The Journal of Chemical Physics, vol.96, issue.2, pp.1218-1226, 1992.
DOI : 10.1063/1.462209

P. Forsberg and . Malmqvist, Multiconfiguration perturbation theory with imaginary level shift, Chemical Physics Letters, vol.274, issue.1-3, pp.196-204, 1997.
DOI : 10.1016/S0009-2614(97)00669-6

B. O. Ghigo, P. Roos, and . Malmqvist, A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2), Chemical Physics Letters, vol.396, issue.1-3, pp.142-149, 2004.
DOI : 10.1016/j.cplett.2004.08.032

B. O. Olsen, P. Roos, H. Jorgensen, and . Jensen, Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces, The Journal of Chemical Physics, vol.89, issue.4, pp.2185-2193, 1988.
DOI : 10.1063/1.455063

T. Sett, S. Misra, A. Chattopadhyay, P. De, and . Mallick, DFT calculation and Raman excitation profile studies of benzophenone molecule, Vibrational Spectroscopy, vol.44, issue.2, pp.331-342, 2007.
DOI : 10.1016/j.vibspec.2007.02.004

J. Hoffmann and . Swenson, Ground- and excited-state geometries of benzophenone, The Journal of Physical Chemistry, vol.74, issue.2, pp.415-420, 1969.
DOI : 10.1021/j100697a030

B. Fleischer, N. Sung, and S. Hawkinson, Crystal structure of benzophenone, The Journal of Physical Chemistry, vol.72, issue.12, pp.4311-4312, 1968.
DOI : 10.1021/j100858a065

M. Hochstrasser and L. J. Noe, Excited state dipole moments of benzophenone in singlet and triplet n states, Journal of Molecular Spectroscopy, vol.38, issue.1, pp.175-180, 1971.
DOI : 10.1016/0022-2852(71)90102-0

W. Barker and L. J. Noe, ?? Excited States, The Journal of Chemical Physics, vol.57, issue.8, pp.3035-3041, 1972.
DOI : 10.1063/1.1678716

M. Spighi, J. Gaveau, L. Mestdagh, B. Poisson, and . Soep, Gas phase dynamics of triplet formation in benzophenone, Physical Chemistry Chemical Physics, vol.18, issue.20, pp.9610-9618, 2014.
DOI : 10.1039/c4cp00423j

URL : https://hal.archives-ouvertes.fr/hal-01021499

A. Dumont and . Monari, Benzophenone and DNA: Evidence for a Double Insertion Mode and Its Spectral Signature, The Journal of Physical Chemistry Letters, vol.4, issue.23, pp.4119-4124, 2013.
DOI : 10.1021/jz4021475

H. Gilmore, G. E. Gibson, and D. S. Mcclure, Absolute Quantum Efficiencies of Luminescence of Organic Molecules in Solid Solution, The Journal of Chemical Physics, vol.20, issue.5, pp.829-836, 1952.
DOI : 10.1063/1.1700579

L. Brown and . Singer, Prompt and delayed fluorescence from benzophenone, Chemical Physics Letters, vol.14, issue.2, pp.193-195, 1972.
DOI : 10.1016/0009-2614(72)87176-8

D. Huix-rotlland and F. Siri, Theoretical study of the photochemical generation of triplet acetophenone, Physical Chemistry Chemical Physics, vol.133, issue.44, pp.19293-19300, 2013.
DOI : 10.1039/c3cp52703d

J. E. Ou and . Subotnik, Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence, The Journal of Physical Chemistry C, vol.117, issue.39, pp.19839-19849, 2013.
DOI : 10.1021/jp405574q

. Artwork, Synopsis: The dominant triplet population mechanism in benzophenone is determined from wave function based calculations, and involves the T 2 (??*) state as an intermediate between S 1 and T 1