Revisiting the ‘cis-effect’ in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods

References

• V.W. Laurie and D.T. Pence, J. Chem. Phys. 38, 2693 (1963).
   Web of Science ®Google Scholar
• M.D. Harmony, V.W. Laurie, R.L. Kuczkowski, R.H. Schwendeman, D.A. Ramsay, F.J. Lovas, W.J. Lafferty, and A.G. Maki, J. Phys. Chem. Ref. Data, 8, 619 (1979).
   Web of Science ®Google Scholar
• E.J.M. van Schaick, F.C. Mijlhoff, G. Renes, and H.J. Geise, J. Mol. Struct. 21, 17 (1974).
   Web of Science ®Google Scholar
• J.L. Carlos, R.R. Karl, and S.H. Bauer, J. Chem. Soc., Faraday Trans. 2, 177 (1974).
   Google Scholar
• J.S. Binkley and J.A. Pople, Chem. Phys. Lett. 45, 197 (1977); R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople,; J. Chem. Phys. 72, 650 (1980).
   Google Scholar
• N.C. Craig, O.P. Abiog, B. Hu, S.C. Stone, W.J. Lafferty, and L. Xu, J. Phys. Chem. 110, 5310 (1996).
   Web of Science ®Google Scholar
• N.C. Craig, D.W. Brandon, S.C. Stone, and W.J. Lafferty, J. Phys. Chem. 96, 1598 (1992).
   Google Scholar
• J.T. Waldron and W.H. Snyder, J. Am. Chem. Soc. 95, 549 (1973).
   Web of Science ®Google Scholar
• K.B. Wiberg, M.A. Murcko, K.E. Laidig, and P.J. MacDougall, J. Phys. Chem. 94, 6956 (1990); K.B. Wiberg, C.M. Hadad, C.M.Breneman, K.E. Laidig, M.A. Murcko, and T.J. LePage,; Science 252, 1266 (1991).
   Google Scholar
• R. Kanakaraju, K. Senthilkumar, and P. Kolandaivel, J. Mol. Struct. 589, 95 (2002).
   Web of Science ®Google Scholar
• J.B.P. da Silva and M.N. Ramos, J. Braz. Chem. Soc. 15, 43 (2004).
   Web of Science ®Google Scholar
• T. Yamamoto and S. Tomoda, Chem. Lett. 26, 1069 (1997); T. Yamamoto, D. Kaneno, and S. Tomoda, ibid. 34, 1190 (2005).
   Google Scholar
• R.K. Chaudhuri, J.R. Hammond, K.F. Freed, S. Chattopadhyay, and U.S. Mahapatra, J. Chem. Phys. 129, 064101 (2008).
   Web of Science ®Google Scholar
• D. Feller, N.C. Craig, P. Groner, and D.C. McKean, J. Phys. Chem. A 115, 94 (2011).
   PubMed Web of Science ®Google Scholar
• D. Feller, K.A. Peterson, and D.A. Dixon, J. Phys. Chem. A 115, 1440 (2011).
   PubMed Web of Science ®Google Scholar
• S. Jenkins, S.R. Kirk, C. Rong, and D. Yin, Mol. Phys. 6, 793 (2013).
   Web of Science ®Google Scholar
• N.C. Craig and J. Overend, J. Chem. Phys. 51, 1127 (1969).
   Web of Science ®Google Scholar
• T. Yamamoto, D. Kaneno, and S. Tomoda, J. Org. Chem. 73, 5429 (2008).
   Google Scholar
• J.R. Durig, J. Liu, T.S. Little, and V.F. Kalasinsky, J. Phys. Chem. 96, 8224 (1992).
   Web of Science ®Google Scholar
• K. Wittel and H. Bock, Chem. Ber. 107, 317 (1974); T.M. Connor and K.A. McLauchlan,; J. Phys. Chem. 69, 1888 (1965).
   Web of Science ®Google Scholar
• R.C. Bingham, J. Am. Chem. Soc. 98(2), 535 (1976).
   Web of Science ®Google Scholar
• R. Ditchfield and P.D. Ellis, Chem. Phys. Lett. 17, 342 (1972).
   Web of Science ®Google Scholar
• C. Puzzarini, G. Cazzoli, A. Gambi, and J. Gauss, J. Chem. Phys. 125, 054307 (2006).
   PubMed Web of Science ®Google Scholar
• O. Engkvist, G. Karlström, and P.O. Widmark, Chem. Phys. Lett. 265, 19 (1997).
   Web of Science ®Google Scholar
• H. Hu, M. Gong, A. Tian, and N. Wong, Int. J. Quantum Chem. 91, 675 (2003).
   Web of Science ®Google Scholar
• Z.S. Mourão and A. Melo, J. Mol. Struct. 946, 7 (2010).
   Web of Science ®Google Scholar
• D. Cremer, Chem. Phys. Lett. 81, 482 (1981).
   Web of Science ®Google Scholar
• U.S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998); J. Chem. Phys. 110, 6171 (1999).
   Web of Science ®Google Scholar
• F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 125, 154113 (2006), F.A. Evangelista, E. Prochnow, J. Gauss, and H.F. Schaefer III, ibid. 132, 074107 (2010).
   PubMed Web of Science ®Google Scholar
• F.A. Evangelista, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 127, 024102 (2007).
   PubMed Web of Science ®Google Scholar
• S. Chattopadhyay, P. Ghosh, and U.S. Mahapatra, J. Phys. B 37, 495 (2004).
   Web of Science ®Google Scholar
• K. Bhaskaran-Nair, O. Demel, and J. Pittner, J. Chem. Phys. 129, 184105 (2008); 132, 154105 (2010); B.K. Carpenter, J. Pittner, and L. Veis, J. Phys. Chem. A 113, 10557 (2009).
   PubMed Web of Science ®Google Scholar
• X. Li and J. Paldus, J. Chem. Phys. 129, 174101 (2008); 131, 114103 (2009).
   PubMed Web of Science ®Google Scholar
• X. Li and J. Paldus, Chem. Phys. Lett. 496, 183 (2010); J. Chem. Phys. 133, 184106 (2010).
   PubMed Web of Science ®Google Scholar
• P.R. Schreiner, H.P. Reisenauer, F.C. Pickard IV, A.C. Simmonett, W.D. Allen, E. Mátyus, and A.G. Császár, Nature 453, 906 (2008).
   PubMed Web of Science ®Google Scholar
• T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, and K. Yamaguchi, Mol. Phys. 108, 2533 (2010).
   Web of Science ®Google Scholar
• E. Prochnow, F.A. Evangelista, H.F. Schaefer III, and W.D. Schaefer III, and J. Gauss, J. Chem. Phys. 131, 064109 (2009).
   PubMed Web of Science ®Google Scholar
• S. Das, D. Mukherjee, and M. Kállay, J. Chem. Phys. 132, 074103 (2010); 132, 234110 (2010); See also http://www.mrcc.hu/.
   PubMed Web of Science ®Google Scholar
• S. Das, M. Kállay, and D. Mukherjee, Chem. Phys. 392, 83 (2012).
   Web of Science ®Google Scholar
• O. Demel, K. Bhaskaran-Nair, and J. Pittner, J. Chem. Phys. 133, 134106 (2010); K. Bhaskaran-Nair, O. Demel, J. Šmydke, and J. Pittner, ibid. 134, 154106 (2011).
   Google Scholar
• U.S. Mahapatra and S. Chattopadhyay, J. Phys. B 44, 105102 (2011).
   Web of Science ®Google Scholar
• P. Čársky, J. Paldus, and J. Pittner, editors (Series editor J. Leszcynski), Recent Progress in Coupled Cluster Methods: Theory and Applications (Challenges and Advances in Computational Chemistry and Physics, Vol. 11) (Springer, Berlin, 2010); A. Köhn, M. Hanauer, L.A. Mück, T.-C. Jagau, and J. Gauss, WIREs. Comput. Mol. Sci. 3, 176 (2013). doi:10.1002/wcms.1120.
   Google Scholar
• G. Hose and U. Kaldor, J. Phys. B 12, 3827 (1979); K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 97, 7600 (1992); J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993); P. Piecuch and J. Paldus, ibid. 49, 3479 (1993); J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
   Web of Science ®Google Scholar
• K. Kowalski and P. Piecuch, Phys. Rev. A 61, 052506 (2000); Int. J. Quantum Chem. 80, 757 (2000).
   Web of Science ®Google Scholar
• Convergence problem due to the intruder effects are inevitable from the theoretical standpoint of perturbation theory. Intruder effects emerge when an excited determinant/configuration possesses a similar energy as an electronic state within the model space [43]. The conventional multireference perturbation theories are extremely susceptible to such types of situations, stemming out of small energy denominators in the perturbation series, that eventually lead to spurious results obtained from such calculations. It is worth mentioning that the MRCC theories are inextricably linked with structure of the many-body perturbation theory. The generalised Bloch equation-based MRCC methods, on the other hand, become prone to the intruder solution problem as a result of the polynomial nature of the amplitude determining equations originating from the exponential ansatz for the wavefunction and of the inherent non-linear nature of the Bloch equation. Actually, traditional multireference theory is designed to describe a manifold of states. As the incorporation of the dynamical correlation is switched on the relative disposition of the model space states and the states outside the reference space may change in such a way that convergence of the perturbation series is impaired or even destroyed. The primary essence of developing a multireference theory is to work with a model space that is as small as possible, and yet retain the substantial correlation and effects that shape the chemistry of a particular species. Any suitable electronic structure method, designed to tackle ground and excited states of arbitrary complexity and generality, should be free from such effects. One way to mitigate the intruder state problem is to expand the model space; however, this leads to an increase in the computational effort. A good choice for this is being the state-specific methodology, where a certain definite state of interest of the effective Hamiltonian is focused upon (remaining states are physically unacceptable). In most occasions, the effect of the intruder state(s) becomes prominent in regions away from the equilibrium geometry, and successful handling of this issue becomes crucial in influencing the accuracy of the predicted energies.
   Google Scholar
• J.M. Turney, A.C. Simmonett, R.M. Parrish, E.G. Hohenstein, F.A. Evangelista, J.T. Fermann, B.J. Mintz, L.A. Burns, J.J. Wilke, M.L. Abrams, N.J. Russ, M.L. Leininger, C.L. Janssen, E.T. Seidl, W.D. Allen, H.F. Schaefer, R.A. King, E.F. Valeev, C.D. Sherrill, and T.D. Crawford, WIREs Comput. Mol. Sci. 2, 556 (2012).
   Web of Science ®Google Scholar
• D. Pahari, S. Chattopadhyay, S. Das, and D. Mukherjee, Chem. Phys. Lett. 381, 223 (2003).
   Web of Science ®Google Scholar
• D.C. McKean, M.M. Law, P. Groner, A.R. Conrad, M.J. Tubergen, D. Feller, M.C. Moore, and N.C. Craig, J. Phys Chem. A 114, 9309 (2010).
   PubMed Web of Science ®Google Scholar
• F.C. Mijlhoff, G.H. Renes, K. Kohata, K. Oyanagi, and K. Kutchitsu, J. Mol. Struct. 39, 241 (1977).
   Web of Science ®Google Scholar
• T.B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007).
   PubMed Web of Science ®Google Scholar
• N.C. Craig, K.L. Petersen, and D.C. McKean, J. Phys. Chem. A 106, 6358 (2002).
   Web of Science ®Google Scholar
• N.C. Craig, P. Groner, D.C. McKean, and M.J. Tubergen, Int. J. Quantum Chem. 95, 837 (2003).
   Web of Science ®Google Scholar
• N.C. Craig, P. Groner, and D.C. McKean, J. Phys. Chem. A, 110, 7461 (2006).
   PubMed Web of Science ®Google Scholar
• R.O. Kagel, D.L. Powell, J. Overend, M.N. Ramos, A.B. M.S. Bassi, and R.E. Bruns, J. Chem. Phys. 77, 1099 (1982).
   Web of Science ®Google Scholar
• T. Shimanouchi, Tables of Molecular Vibrational Frequencies Consolidated, Vol. I (National Bureau of Standards, Washington, DC, 1972).
   Google Scholar
• G. Rauhut, G. Knizia, and H.-J. Werner, J. Chem. Phys. 130, 054105 (2009).
   PubMed Web of Science ®Google Scholar
• N.C. Craig, A. Chen, K.H. Suh, S. Klee, G. Mellau, B.P. Winnewiser, and M. Winnewisser, J. Phys. Chem. A 101, 9302 (1997).
   Web of Science ®Google Scholar
• T. Hrenar, H.-J. Werner, and G. Rauhut, J. Chem. Phys. 126, 134108 (2007).
   PubMed Web of Science ®Google Scholar
• D.C. McKean, B. van der Veken, W. Herrebout, M.M. Law, M.J. Brenner, D.J. Nemchick, and N.C. Craig, J. Phys. Chem. A 114, 5728 (2010).
   PubMed Web of Science ®Google Scholar
• S.V. Krasnoshchekov, N.C. Craig, and N.F. Stepanov, J. Phys. Chem. A 117, 3041 (2013).
   PubMed Web of Science ®Google Scholar
• N.C. Craig, L.G. Piper, and V.L. Wheeler, J. Phys. Chem. 75, 1453 (1971).
   Web of Science ®Google Scholar
• G.T. Armstrong and S. Marantz, J. Chem. Phys. 38, 169 (1963).
   Web of Science ®Google Scholar
• N.C. Craig, L.G. Piper, and V.L. Wheeler, J. Phys. Chem. 75, 1453 (1971).
   Web of Science ®Google Scholar
• S. Wolfe, Acc. Chem. Res. 5, 102 (1972).
   Web of Science ®Google Scholar
• N.D. Epiotis, R.L. Yates, J.R. Larson, C.R. Kirmaier, and F. Bernardi, J. Am. Chem. Soc. 99, 8379 (1977).
   Web of Science ®Google Scholar
• K. Nordhoff and E. Anders, J. Org. Chem. 64, 7485 (1999).
   Google Scholar
• T.J. Lee, J.E. Rice, G.E. Scuseria, H.F. Schaefer III, Theor. Chem. Acta 75, 81 (1989).
   Web of Science ®Google Scholar
• B.S. Jursic, Int. J. Quantum Chem. 57, 213 (1996).
   Web of Science ®Google Scholar
• R.K. Bohn and S.H. Bauer, Inorg. Chem. 6, 309 (1967).
   Web of Science ®Google Scholar
• R.K. Chaudhuri, K.F. Freed, S. Chattopadhyay, and U.S. Mahapatra, J. Chem. Phys. 128, 144304 (2008); U.S. Mahapatra and S. Chattopadhyay, ibid. 134, 044113 (2011); U.S. Mahapatra, S. Chattopadhyay, and R.K. Chaudhuri, J. Comput. Chem. 32, 325 (2011).
   Google Scholar
• P. Mach, J. Mášik, J. Urban, and I. Hubǎc, Mol. Phys. 94, 173 (1998); J.M.L. Martin and P.R. Taylor, ibid. 96, 681 (1999).
   Google Scholar
• K.P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold Co., Princeton, 1979).
   Google Scholar