Excited electronic states of MnO4−: Challenges for wavefunction and density functional response theories

Kotzian, 1989, J. Am. Chem. Soc., 111, 7687, 10.1021/ja00202a004 Trushin, 2008, Chem. Phys., 347, 309, 10.1016/j.chemphys.2007.09.057 Taylor, 2010, J. Chem. Phys., 133, 10.1063/1.3515477 N.M.S. Almeida, R.G. McKinlay, M.J. Paterson, Struct. Bond. (in press), http://dx.doi.org/10.1007/430_2014_151. Sandroni, 2013, Daltons Trans., 42, 14628, 10.1039/c3dt51288f Kvapilová, 2013, J. Phys. Chem. A, 117, 11456, 10.1021/jp4074027 Kosma, 2010, Phys. Chem. Chem. Phys., 12, 13197, 10.1039/c0cp00731e Żurek, 2012, J. Phys. Chem. A, 116, 5375, 10.1021/jp302300q Zurek, 2012, J. Chem. Phys., 137, 034308, 10.1063/1.4736561 Paterson, 2002, J. Phys. Chem. A, 106, 11431, 10.1021/jp026418w Greenough, 2014, Phys. Chem. Chem. Phys., 16, 19141, 10.1039/C4CP02359E Ben Arnor, 2006, Chem. Phys. Lett., 421, 378, 10.1016/j.cplett.2006.02.002 Buijse, 1990, J. Chem. Phys., 93, 4129, 10.1063/1.458746 Neugebauer, 2005, J. Phys. Chem. A, 109, 1168, 10.1021/jp0456990 T. Ziegler, in: D.M.P. Mingos, P. Day, J.P. Dahl (Eds.), Molecular Electronic Structures of Transition Metal Complexes II, 2012, p. 1. Wells, 1967, Aust. J. Chem., 20, 10.1071/CH9672315 Roebber, 1974, J. Chem. Phys., 60, 3166, 10.1063/1.1681501 Mullen, 1969, Chem. Phys. Lett., 3, 49, 10.1016/0009-2614(69)80017-5 Holt, 1967, Theor. Chim. Acta, 7, 313, 10.1007/BF00537508 Güdel, 1972, Theor. Chim. Acta, 7, 313 Tetlow, 1938, Phys. Chem., B40, 397 Tetlow, 1939, Phys. Chem., B43, 198 Hsu, 1976, J. Chem. Phys., 64, 791, 10.1063/1.432225 Nakai, 1991, J. Chem. Phys., 95, 8287, 10.1063/1.461308 Dickson, 1996, Int. J. Quantum Chem., 58, 681, 10.1002/(SICI)1097-461X(1996)58:6<681::AID-QUA10>3.0.CO;2-0 Boulet, 2001, J. Phys. Chem. A, 105, 885, 10.1021/jp003041q Menconi, 2005, Chem. Phys. Lett., 415, 64, 10.1016/j.cplett.2005.08.092 Seth, 2008, J. Chem. Phys., 128 van Gisbergen, 1999, J. Phys. Chem. A, 103, 6835, 10.1021/jp991060y Nooijen, 1999, J. Chem. Phys., 111, 10815, 10.1063/1.480445 Jose, 2012, J. Phys. Chem. A, 116, 1864, 10.1021/jp212292j R.G. McKinlay, M.J. Paterson, Jahn–Teller Effect: Fundamentals and Implications for Physics and Chemistry 97 (2009) 311. McKinlay, 2010, Inorg. Chem., 62, 351 Daniel, 2003, Coord. Chem. Rev., 238, 143, 10.1016/S0010-8545(02)00295-3 Daniel, 2004 Koch, 1990, J. Chem. Phys., 93, 3333, 10.1063/1.458814 Koch, 1990, J. Chem. Phys., 93, 3345, 10.1063/1.458815 Koch, 1997, J. Chem. Phys., 106, 1808, 10.1063/1.473322 Christiansen, 1995, J. Chem. Phys., 103, 7429, 10.1063/1.470315 Christiansen, 1995, Chem. Phys. Lett., 243, 409, 10.1016/0009-2614(95)00841-Q Christiansen, 2006, Theor. Chem. Acc., 116, 106, 10.1007/s00214-005-0037-5 Schreiber, 2008, J. Chem. Phys., 128, 25, 10.1063/1.2889385 Silva-Junior, 2010, Mol. Phys., 108, 453, 10.1080/00268970903549047 R.G. McKinlay, N.M.S. Almeida, M.J. Paterson, in preparation. Peach, 2006, Phys. Chem. Chem. Phys., 8, 558, 10.1039/B511865D Yanai, 2004, Chem. Phys. Lett., 393, 51, 10.1016/j.cplett.2004.06.011 Pou-Amérigo, 1995, Theo. Chem. Acta., 92, 149, 10.1007/BF01114922 Frisch, 2009 Dalton, a molecular electronic structure program, Release DALTON2005.2.0 (2005), see <http://daltonprogram.org>. K. Aidas, C. Angeli, K.L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E.K. Dalskov, U. Ekström, T. Enevoldsen, J.J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Hättig, H. Heiberg, T. Helgaker, A.C. Hennum, H. Hettema, E. Hjertenæs, S. Høst, I.-M. Høyvik, M.F. Iozzi, B. Jansik, H.J.A. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjærgaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O.B. Lutnæs, J.I. Melo, K.V. Mikkelsen, R.H. Myhre, C. Neiss, C.B. Nielsen, P. Norman, J. Olsen, J.M.H. Olsen, A. Osted, M.J. Packer, F. Pawlowski, T.B. Pedersen, P.F. Provasi, S. Reine, Z. Rinkevicius, T.A. Ruden, K. Ruud, V. Rybkin, P. Salek, C.C.M. Samson, A. Sánchez de Merás, T. Saue, S.P.A. Sauer, B. Schimmelpfennig, K. Sneskov, A.H. Steindal, K.O. Sylvester-Hvid, P.R. Taylor, A.M. Teale, E.I. Tellgren, D.P. Tew, A.J. Thorvaldsen, L. Thøgersen, O. Vahtras, M.A. Watson, D.J.D. Wilson, M. Ziolkowski, H. Ågren, The Dalton quantum chemistry program system, WIREs. Comput. Mol. Sci. 2014. Palenik, 1966, Inorg. Chem., 6, 503, 10.1021/ic50049a015 Lee, 1989, Int. J. Quantum Chem., 36, 199, 10.1002/qua.560360824 Head-Gordon, 1994, Chem. Phys. Lett., 219, 21, 10.1016/0009-2614(94)00070-0