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References and Notes
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The present computations were conducted with GAUSSIAN 03 package of quantum chemical programs
The Kohn-Sham self-consistent field formalism with the hybrid density functional B3LYP potential was used together with the basis sets 6-311++G (d,p) for ammonia and the energy-consistent 19-(5s 2 5 p6 5d 10 6s 1 ) valence-electron relativistic effective core potential (RECP) for gold developed by Ermler, Christiansen, and co-workers with the primitive basis set (5s 5 p4d )
All geometrical optimizations were performed with the keywords “tight” and “Int=UltraFine”. The unscaled harmonic vibrational frequencies and zero-point vibrational energies (ZPVE) are also computed. Enthalpies and entropies were estimated from the partition functions calculated at room temperature (298.15 K) under a pressure of 1 atm, using Boltzmann thermostatistics and the rigid-rotor-harmonic-oscillator approximation
The binding energy of the complex AB, Eb [AB], is defined as the energy difference Eb [AB] ≡ |E[AB]-(E[A] + E[B])|. The ZPVE-corrected binding energies Eb are reported throughout this work. For a recent computational work on ammonia clusters within the B3LYPF/6-311++G(d,p) level see Ref. [23] and references therein. For a recent review on small gold clusters see Ref. [24]. The main features of gold clusters Au3 Z (Z = 0, ±1) are gathered in note [25]. The propensity of Au3 to behave as a nonconventional proton donor and to form noncon-ventional hydrogen bonds with the conventional proton donors have been computationally discovered in the works referred to at [26].
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Mont-gomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, GAUSSIAN 03 (Revision A.1), Gaussian, Inc., Pittsburgh, PA, USA, 2003.
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Kryachko, E.S., Remacle, F. (2007). A review on gold–ammonia bonding patterns. In: Lahmar, S., Maruani, J., Wilson, S., Delgado-Barrio, G. (eds) Topics in the Theory Of Chemical and Physical Systems. Progress in Theoretical Chemistry and Physics, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-5460-0_7
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