Potential Energy Surfaces for Reactions of X Metal Atoms (X = Cu, Zn, Cd, Ga, Al, Au, or Hg) with YH4 Molecules (Y = C, Si, or Ge) and Transition Probabilities at Avoided Crossings in Some Cases
We review ab initio studies based on quantum mechanics on the most important mechanisms of reaction leading to the C–H, Si–H, and Ge–H bond breaking of methane, silane, and germane, respectively, by a metal atom in the lowest states in symmetry: X(2nd excited state, 1st excited state and ground state) + YH4 H3XYH H + XYH3 and XH + YH3. with X = Au, Zn, Cd, Hg, Al, and G, and Y = C, Si, and Ge. Important issues considered here are (a) the role that the occupation of the d-, s-, or p-shells of the metal atom plays in the interactions with a methane or silane or germane molecule, (b) the role of either singlet or doublet excited states of metals on the reaction barriers, and (c) the role of transition probabilities for different families of reacting metals with these gases, using the H–X–Y angle as a reaction coordinate. The breaking of the Y–H bond of YH4 is useful in the production of amorphous hydrogenated films, necessary in several fields of industry. 1. Introduction Here, an overview of potential energy surface (PES) calculations for reactions of a metal atom with a gas molecule has been compiled. Among metal atoms, we consider cadmium, copper, zinc, gallium, aluminum, mercury, and gold, and among gas molecules methane, silane, and germane. The potential energy surfaces of an YH4 molecule with a metal atom were determined using ab initio Hartree-Fock Self-Consistent Field (HF-SCF) calculations, where the atom core is represented by relativistic effective core potentials (RECPs) [1–5]. These calculations are followed by a Multiconfigurational Self Consistent Field (MC-SCF) study [6]. The correlation energy is accounted for through extensive variational and perturbative second-order multireference Moller-Plesset configuration interaction (MR-CI) analysis of selected perturbations obtained by iterative process calculations using the CIPSI program package [7]. The reference (S) spaces used for the variational CI of the molecular states arising from the three X + CH4 asymptotes contain between 108 and 428 determinants, which generate between 7 million and 111 million perturbed MP2 determinants near the region of the reactants and the equilibrium geometry of the methyl-metal-hydride intermediate, respectively. This methodology is particularly useful in the study of systems constituted by a few atoms. Transition probabilities for the interaction of the lowest excited states of the metal X with tetrahedral gas molecules are studied through one-dimensional Landau-Zener theory. The strategy for obtaining the reaction pathways for X + YH4 interactions has been
References
[1]
J. P. Daudey, PSHF, a HF-SCF RECP program, based on the original HONDO-76, QCPE program no. 338 by M Dupuis, J. Rys, H. F. King, 1977.
[2]
P. H. Durand and J. C. Barthelat, “A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids,” Theoretica Chimica Acta, vol. 38, no. 4, pp. 283–302, 1975.
[3]
J. C. Barthelat, P. H. Durand, and A. Serafini, “Non-empirical pseudopotentials for molecular calculations,” Molecular Physics, vol. 33, no. 1, pp. 159–180, 1977.
[4]
J. C. Barthelat, P. H. Durand, A. Serafini, et al., “Recent progress of pseudopotentials in quantum chemistry,” Gazzetta Chimica Italiana, vol. 108, p. 225, 1978.
[5]
M. Pelissier and P. Durand, “Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F2, Cl2,” Theoretica Chimica Acta, vol. 55, no. 1, pp. 43–54, 1980.
[6]
R. Carbó, M. Pélissier, J. P. Daudey, and J. Rubio, GMCP Program Based on the Elementary Jacobi Rotation Algorithm, 1993.
[7]
B. H. Huron, J. P. Malrieu, and P. Rancurel, “Iterative perturbation calculations of excited ground and excited state energies from multiconfigurational zeroth-order wavefunctions,” Journal of Chemical Physics, vol. 58, pp. 5745–5759, 1973, CIPSI code written by J. P. Daudey, M Pélissier, J. P. Malrieu, S. Evangelisti, F. Spiegelmann, and D. Maynau.
[8]
S. Castillo, A. Ramírez-Solís, D. Díaz, E. Poulain, and O. Novaro, “Theoretical study of the activation of methane by photoexcited zinc atoms,” Molecular Physics, vol. 81, no. 4, pp. 825–836, 1994.
[9]
H. Luna-García, S. Castillo, and A. Ramírez-Solís, “Ab initio study of the reactions of Zn(1S, 3P, and 1P) with SiH4,” Journal of Chemical Physics, vol. 107, no. 17, pp. 6627–6633, 1997.
[10]
H. Luna-García, S. Castillo, and A. Ramírez-Solís, “Ab initio studies of the reactions of M(1S, 3P, and 1P) with SiH4 ( , Hg),” Journal of Chemical Physics, vol. 110, no. 23, pp. 11315–11322, 1999.
[11]
H. Luna-García, S. Castillo, and A. Ramírez-Solís, “Ab initio studies of the reactions of M(1S, 3P, and 1P) with GeH4 ( , Hg),” Journal of Chemical Physics, vol. 114, no. 6, pp. 2647–2652, 2001.
[12]
H. Luna-García, A. Ramírez-Solís, and S. Castillo, “Ab initio studies of the reactions of Cu(2S, 2D, and 2P) with SiH4 and GeH4,” Journal of Chemical Physics, vol. 116, no. 3, pp. 928–935, 2002.
[13]
J. H. Pacheco-Sánchez, H. Luna-García, and S. Castillo, “Ab initio study of the reactions of Ga(2P, 2S, and 2P) with silane,” Journal of Chemical Physics, vol. 121, no. 12, pp. 5777–5782, 2004.
[14]
J. H. Pacheco-Sánchez, H. Luna-García, and S. Castillo, “Ab initio study of the reactions of Ga(2P, 2S, and 2P) with methane,” Journal of Chemical Physics, vol. 120, no. 9, pp. 4240–4246, 2004.
[15]
P. Chaquin, A. Papakondylis, C. Giessner-Prettre, and A. Sevin, “Theoretical study of the quenching of the low-lying excited states of lithium and magnesium by methane,” Journal of Physical Chemistry, vol. 94, no. 19, pp. 7352–7357, 1990.
[16]
L. D. Landau, “Theory of energy transfer II,” Physikalische Zeitschrift der Sowjetunion, vol. 2, pp. 46–51, 1932.
[17]
C. Zener, “Non-adiabatic crossing of energy levels,” Proceedings of the Royal Society A, vol. 137, no. 833, pp. 696–702, 1932.
[18]
R. Robertson and A. Gallagher, “Mono- and disilicon radicals in silane and silane-argon dc discharges,” Journal of Applied Physics, vol. 59, no. 10, pp. 3402–3411, 1986.
[19]
W. M. M. Kessels, A. Leroux, M. G. H. Boogaarts, J. P. M. Hoefnagels, M. C. M. van de Sanden, and D. C. Schram, “Cavity ring down detection of SiH3 in a remote SiH4 plasma and comparison with model calculations and mass spectrometry,” Journal of Vacuum Science and Technology A, vol. 19, no. 2, pp. 467–476, 2001.
[20]
R. Nozawa, H. Takeda, M. Ito, M. Hori, and T. Goto, “In situ observation of hydrogenated amorphous silicon surfaces in electron cyclotron resonance hydrogen plasma annealing,” Journal of Applied Physics, vol. 85, no. 2, pp. 1172–1177, 1999.
[21]
M. Abe, T. Nakajima, and K. Hirao, “A theoretical study of the low-lying states of the AuSi molecule: an assignment of the excited A and D states,” Journal of Chemical Physics, vol. 117, no. 17, pp. 7960–7967, 2002.
[22]
N. Toshima, “Core/shell-structured bimetallic nanocluster catalysts for visible-light-induced electron transfer,” Pure and Applied Chemistry, vol. 72, no. 1-2, pp. 317–325, 2000.
[23]
J. Westwater, D. P. Gosain, K. Yamauchi, and S. Usui, “Nanoscale silicon whiskers formed by silane/gold reaction at 335 °C,” Materials Letters, vol. 24, no. 1–3, pp. 109–112, 1995.
[24]
G. E. Moore, “Cramming more components onto integrated circuits,” Electronics, vol. 38, no. 8, pp. 114–117, 1965.
[25]
R. Solanki, J. Huo, J. L. Freeouf, and B. Miner, “Atomic layer deposition of ZnSe/CdSe superlattice nanowires,” Applied Physics Letters, vol. 81, no. 20, pp. 3864–3866, 2002.
[26]
J. Westwater, D. P. Gosain, S. Tomiya, S. Usui, and H. Ruda, “Growth of silicon nanowires via gold/silane vapor-liquid-solid reaction,” Journal of Vacuum Science and Technology B, vol. 15, no. 3, pp. 554–557, 1997.
[27]
K. Shintani and S. Kameoka, “Molecular-dynamics modelling of the tensile deformation of helical nanowires U6.12.1,” in Materials Research Society Symposium Proceedings, vol. 778, 2003.
[28]
L. Guczi, G. Pet？, A. Beck et al., “Gold nanoparticles deposited on SiO2/Si(100): correlation between size, electron structure, and activity in CO oxidation,” Journal of the American Chemical Society, vol. 125, no. 14, pp. 4332–4337, 2003.
[29]
J. Guzman and B. C. Gates, “Catalysis by supported gold: correlation between catalytic activity for CO oxidation and oxidation states of gold,” Journal of the American Chemical Society, vol. 126, no. 9, pp. 2672–2673, 2004.
[30]
M. Valden, X. Lai, and D. W. Goodman, “Onset of catalytic activity of gold clusters on titania with the appearance of nonmetallic properties,” Science, vol. 281, no. 5383, pp. 1647–1650, 1998.
[31]
G. A. Ozin, J. G. McCaffrey, D. F. McIntosh, et al., “Activation of dihydrogen and methane by photoexcited manganese and iron atoms in low temperature matrices,” Pure and Applied Chemistry, vol. 56, no. 1, pp. 111–128, 1984.
[32]
J. M. Parnis, S. A. Mitchell, J. García-Prieto, and G. A. Ozin, “Activation of methane by photoexcited copper atoms and the photochemistry of methylcopper hydride in solid methane matrices,” Journal of the American Chemical Society, vol. 107, no. 26, pp. 8169–8178, 1985.
[33]
G. A. Ozin, J. G. McCaffrey, and J. M. Parnis, “Photochemistry of transition-metal atoms: reactions with molecular hydrogen and methane in low-temperature matrices,” Angewandte Chemie, vol. 25, no. 12, pp. 1072–1085, 1986.
[34]
J. M. Parnis and G. A. Ozin, “Photochemical reactions of matrix-isolated aluminum atoms with methane and molecular hydrogen. 1. Methane,” Journal of Physical Chemistry, vol. 93, no. 4, pp. 1204–1215, 1989.
[35]
J. M. Parnis and G. A. Ozin, “Photochemical reactions of matrix-isolated aluminum atoms with methane and molecular hydrogen. 2. Molecular hydrogen,” Journal of Physical Chemistry, vol. 93, no. 4, pp. 1215–1220, 1989.
[36]
J. M. Parnis and G. A. Ozin, “Photochemical reactions of matrix-isolated aluminum atoms with methane and molecular hydrogen. 3. Structure, bonding, and reactivity,” Journal of Physical Chemistry, vol. 93, no. 4, pp. 1220–1225, 1989.
[37]
J. M. Parnis and G. A. Ozin, “Photochemistry of methylcopper hydride, CH3CuH: wavelength dependence of the product distribution,” Journal of Physical Chemistry, vol. 93, no. 10, pp. 4023–4029, 1989.
[38]
S. A. Mitchell, P. A. Hackett, D. M. Rayner, and M. Flood, “Branching ratios for chemical reaction in collisional quenching of excited 5s1 2 S1/2 gallium atoms,” The Journal of Chemical Physics, vol. 86, no. 12, pp. 6852–6861, 1987.
[39]
D. A. Hensher and K. J. Button, Handbook of Transport and the Environment, Emerald Group Publishing, 2003.
[40]
J. H. Pacheco-Sánchez, Ab initio studies for C–H bond breaking of the methane molecule (CH4) and for Si–H bond breaking of the silane molecule (SiH4), Ph.D. thesis, Universidad Autónoma Metropolitana, (UAM-A), 2004.
[41]
M. Yasuda, Y. Onishi, M. Ueba, T. Miyai, and A. Baba, “Direct reduction of alcohols: highly chemoselective reducing system for secondary or tertiary alcohols using chlorodiphenylsilane with a catalytic amount of indium trichloride,” Journal of Organic Chemistry, vol. 66, no. 23, pp. 7741–7744, 2001.
[42]
S. Das, D. Addis, S. Zhou, K. Junge, and M. Beller, “Zinc-catalyzed reduction of amides: unprecedented selectivity and functional group tolerance,” Journal of the American Chemical Society, vol. 132, no. 6, pp. 1770–1771, 2010.
[43]
F. Lehmann and M. Scobie, “Rapid and convenient microwave-assisted synthesis of primary amines via reductive N-alkylation of methyl carbamate with aldehydes,” Synthesis, no. 11, pp. 1679–1681, 2008.
[44]
Y. Kanazawa and H. Nishiyama, “Conjugate reduction of α, β-unsaturated aldehydes with rhodium(bis-oxazolinylphenyl) catalysts,” Synlett, no. 19, pp. 3343–3345, 2006.
[45]
Y. Sumida, H. Yorimitsu, and K. Oshima, “Palladium-catalyzed preparation of silyl enolates from α, β- unsaturated ketones or cyclopropyl ketones with hydrosilanes,” Journal of Organic Chemistry, vol. 74, no. 20, pp. 7986–7989, 2009.
[46]
H. A. Malik, G. J. Sormunen, and J. Montgomery, “A general strategy for regiocontrol in nickel-catalyzed reductive couplings of aldehydes and alkynes,” Journal of the American Chemical Society, vol. 132, no. 18, pp. 6304–6305, 2010.
[47]
K. Sa-Ei and J. Montgomery, “Highly diastereoselective preparation of anti-1,2-diols by catalytic addition of alkynylsilanes to α-silyloxyaldehydes,” Organic Letters, vol. 8, no. 20, pp. 4441–4443, 2006.
[48]
G. S. Girolami, T. B. Rauchfuss, and R. J. Angelici, Synthesis and Technique in Inorganic Chemistry, University Science Books, Mill Valley, Calif, USA, 1999.
[49]
R. Venkatasubramanian, R. T. Pickett, and M. L. Timmons, “Epitaxy of germanium using germane in the presence of tetramethylgermanium,” Journal of Applied Physics, vol. 66, no. 11, pp. 5662–5664, 1989.
[50]
E. Woelk, D. V. Shenai-Khatkhate, R. L. DiCarlo Jr. et al., “Designing novel organogermanium OMVPE precursors for high-purity germanium films,” Journal of Crystal Growth, vol. 287, no. 2, pp. 684–687, 2006.
[51]
A. H. Mahan, L. M. Gedvilas, and J. D. Webb, “Si-H bonding in low hydrogen content amorphous silicon films as probed by infrared spectroscopy and x-ray diffraction,” Journal of Applied Physics, vol. 87, no. 4, pp. 1650–1658, 2000.
[52]
F. C. Marques, P. Wickboldt, D. Pang, J. H. Chen, and W. Paul, “Stress and thermomechanical properties of amorphous hydrogenated germanium thin films deposited by glow discharge,” Journal of Applied Physics, vol. 84, no. 6, pp. 3118–3124, 1998.
[53]
W. A. Turner, S. J. Jones, D. Pang et al., “Structural, optical, and electrical characterization of improved amorphous hydrogenated germanium,” Journal of Applied Physics, vol. 67, no. 12, pp. 7430–7438, 1990.
[54]
R. A. Street, Hydrogenated Amorphous Silicon, Cambridge University Press, New York, NY, USA, 1991.
[55]
J. Robertson, “Deposition mechanism of hydrogenated amorphous silicon,” Journal of Applied Physics, vol. 87, no. 5, pp. 2608–2617, 2000.
[56]
A. R. Badzian, P. K. Bachmann, T. Hartnett, T. Badzian, and R. Messier, “Amorphous hydrogenated carbon films,” in Proceedings of the E-MRS Meeting, P. Koidl and P. Oelhafen, Eds., vol. 17, p. 63, Stasbourg, France, June 1987.
[57]
F. Demichelis, M. Fanciulli, G. Kaniadakis, et al., “Amorphous hydrogenated carbon films,” in Proceedings of the E-MRS Meeting, P. Koidl and P. Oelhafen, Eds., vol. 17, p. 213, Stasbourg, France, June 1987.
[58]
J. Reyes-Mena, J. González-Hernandez, R. Asomoza, et al., “Amorphous hydrogenated carbon films,” in Proceedings of the E-MRS Meeting, P. Koidl and P. Oelhafen, Eds., vol. 17, p. 229, Stasbourg, France, June 1987.
[59]
J. C. Angus, “Amorphous hydrogenated carbon films,” in Proceedings of the E-MRS Meeting, P. Koidl and P. Oelhafen, Eds., vol. 17, p. 179, Stasbourg, France, June 1987.
[60]
S. Castillo, E. Poulain, and O. Novaro, “A theoretical study of the photochemistry of methylcopper hydride: II. Formation and stability of the HCuCH3 intermediate complex,” International Journal of Quantum Chemistry, vol. 40, pp. 577–585, 1991.
[61]
J. H. Wang, H. Umemoto, A. W. K. Leung, and W. H. Breckenridge, “Reactions of Zn(4s4p 3P1) and Cd(5s5p 3P1) with SiH4,” Journal of Chemical Physics, vol. 104, no. 23, pp. 9401–9407, 1996.
[62]
J. Perrin, M. Shiratani, P. Kae-Nune, H. Videlot, J. Jolly, and J. Guillon, “Surface reaction probabilities and kinetics of H, SiH3, Si2H5, CH3, and C2H5 during deposition of a-Si:H and a-C:H from H2, SiH4, and CH4 discharges,” Journal of Vacuum Science and Technology A, vol. 16, no. 1, pp. 278–289, 1998.
[63]
A. G. Ramirez and R. Sinclair, “Wear effects on microstructural features of amorphous-carbon thin films,” Surface and Coatings Technology, vol. 94-95, pp. 549–554, 1997.
[64]
C. Velasco-Santos, A. L. Martínez-Hernández, A. Consultchi, R. Rodríguez, and V. M. Casta？o, “Naturally produced carbon nanotubes,” Chemical Physics Letters, vol. 373, no. 3-4, pp. 272–276, 2003.
[65]
T. Taguchi, M. Morikawa, Y. Hiratsuka, and K. Toyoda, “Amorphous hydrogenated carbon films,” in Proceedings of the E-MRS Meeting, P. Koidl and P. Oelhafen, Eds., vol. 17, p. 123, Stasbourg, France, June 1987.
[66]
W. M. M. Kessels, A. H. M. Smets, D. C. Marra, E. S. Aydil, D. C. Schram, and M. C. M. van de Sanden, “On the growth mechanism of a-Si:H,” Thin Solid Films, vol. 383, no. 1-2, pp. 154–160, 2001.
[67]
W. M. M. Kessels, R. J. Severens, A. H. M. Smets et al., “Hydrogenated amorphous silicon deposited at very high growth rates by an expanding Ar-H2-SiH4 plasma,” Journal of Applied Physics, vol. 89, no. 4, pp. 2404–2413, 2001.
[68]
K. Winer, “Chemical-equilibrium model of optimal a-Si:H growth from SiH4,” Physical Review B, vol. 41, no. 11, pp. 7952–7954, 1990.
[69]
W. H. Breckenridge, “Activation of H-H, Si-H, and C-H bonds by nsnp excited states of metal atoms,” Journal of Physical Chemistry, vol. 100, no. 36, pp. 14840–14855, 1996.
[70]
B. L. Kickel and P. B. Armentrout, “Reactions of Fe+, Co+, and Ni+ with silane. Electronic state effects, comparison to reactions with methane, and M+-SiHx ( ) bond energies,” Journal of the American Chemical Society, vol. 117, no. 2, pp. 764–773, 1995.
[71]
B. L. Kickel and P. B. Armentrout, “Guided ion beam studies of the reactions of group 3 metal ions (Sc+, Y+, La+, and Lu+) with silane. Electronic state effects, comparison to reactions with methane, and M+-SiHx ( ) Bond Energies,” Journal of the American Chemical Society, vol. 117, no. 14, pp. 4057–4070, 1995.
[72]
A. Ferhati, T. B. McMahon, and G. Ohanessian, “Activation of silane by W+ in the gas phase: fourier-transform Ion cyclotron resonance and ab initio theoretical studies,” Journal of the American Chemical Society, vol. 118, no. 25, pp. 5997–6009, 1996.
[73]
P. E. M. Siegbahn, M. Svensson, and R. H. Crabtree, “A theoretical study of mercury photosensitized reactions,” Journal of the American Chemical Society, vol. 117, no. 25, pp. 6758–6765, 1995.
[74]
J. F. Harrod, T. Ziegler, and V. Tschinke, “Theoretical study of Cp2Ti(H)(SiH3) and Cp2TiSiH2 and their possible role in the polymerization of primary organosilanes,” Organometallics, vol. 9, no. 4, pp. 897–902, 1990.
[75]
T. D. Tilley and H. G. Woo, “Dehydrogenative polymerization of silanes to polysilanes by zirconocene and hafnocene catalysts. A new polymerization mechanism,” Journal of the American Chemical Society, vol. 111, no. 20, pp. 8043–8044, 1989.
[76]
G. W. Parshall, Homogeneous Catalysis: the Application and Chemistry of Catalysis by Soluble Transition Metal Complexes, John Wiley & Sons, New York, NY, USA, 1992.
[77]
P. Braunstein and M. J. Knorr, “Reactivity of the metal-silicon bond in organometallic chemistry,” Journal of Organometallic Chemistry, vol. 500, no. 1-2, pp. 21–38, 1995.
[78]
E. C. Zybill and C.Y. Liu, “Metal silicon multiple bonds: new building blocks for organic synthesis,” Synlett, vol. 7, pp. 687–699, 1995.
[79]
F. C. Marques, P. Wickboldt, D. Pang, J. H. Chen, and W. Paul, “Stress and thermomechanical properties of amorphous hydrogenated germanium thin films deposited by glow discharge,” Journal of Applied Physics, vol. 84, no. 6, pp. 3118–3124, 1998.
[80]
S. Castillo, Theoretical study of the methane activation by excited atoms of copper (2S, 2D, and 2) and Zinc (1S, 1P, and 3P), Ph.D. thesis, Universidad Nacional Autonoma de Mexico (UNAM), 1992.
[81]
H. M. Luna-García, Molecular studies about the reaction mechanism for the formation of metal-silicon and metal germanium materials, Ph.D. thesis, Universidad Autonoma Matropolitana Unidad Azcapotzalco (UAM-A), 2003.
[82]
J. H. Pacheco-Sánchez and O. Novaro, “Transition probabilities found for M + CH4 reactions ( , copper),” International Journal of Quantum Chemistry, vol. 108, no. 10, pp. 1645–1652, 2008.
[83]
J. H. Pacheco-Sánchez, S. Castillo, H. Luna-García, and O. Novaro, “Transition probabilities on Ga (2, 2S, and 2) +CH4 reactions,” Journal of Chemical Physics, vol. 126, no. 10, Article ID 106103, 2007.
[84]
O. Novaro, M. A. Pacheco-Blas, and J. H. Pacheco-Sánchez, “Avoided crossings in metal (M)—gas (X) reactions (M？=？Hg, and X？=？SiH4, GeH4),” Theoretical Chemistry Accounts, vol. 126, no. 3, pp. 109–116, 2010.
[85]
J. H. Pacheco-Sánchez, S. Castillo, H. Luna-García, and O. Novaro, “Landau-zener theory for avoided crossings applied to the gallium-silane reactions,” International Journal of Quantum Chemistry, vol. 107, no. 15, pp. 3053–3060, 2007.
[86]
A. Ramírez-Solís and S. Castillo, “C3v versus C2v Cd(1S,3P, 1P)-CH4 van der Waals complexes: a variational and perturbational multireference configuration interaction study,” The Journal of Chemical Physics, vol. 98, no. 10, pp. 8065–8069, 1993.
[87]
J. H. Pacheco-Sánchez, H. M. Luna-García, L. M. García-Cruz, and O. Novaro, “Transition probabilities for the Au (2S, 2D, and 2P) with SiH4 reaction,” Journal of Chemical Physics, vol. 132, no. 4, Article ID 044301, 2010.
[88]
M. A. Pacheco-Blas, O. A. Novaro, and J. H. Pacheco-Sánchez, “A theoretical approach to the photochemical activation of matrix isolated aluminum atoms and their reaction with methane,” Journal of Chemical Physics, vol. 133, no. 17, Article ID 174307, 2010.
[89]
H. Eyring, Quantum Chemistry, John Wiley & Sons, New York, NY, USA, 1944.
[90]
L. Rosenkewitsch, “Zur theorie des Durchschlags von dielektriken,” Journal of Physics-USSR, vol. 1, p. 426, 1932.
[91]
F. Colmenares, J. G. McCaffrey, and O. Novaro, “Quenching of excited 1P1 state atomic zinc by molecular nitrogen: a matrix-isolation spectroscopy/quantum chemical calculation study,” Journal of Chemical Physics, vol. 114, no. 22, pp. 9911–9918, 2001.
[92]
J. H. Pacheco, A. Bravo, and O. Novaro, “An ab initio study of platinum hydrogen interaction,” Revista Mexicana de Fisica, vol. 52, no. 5, pp. 394–397, 2006.
[93]
C. E. Moore, Atomic Energy Levels, U.S. National Bureau of Standards, Washington, DC, USA, 1971.
[94]
K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Spectra of Diatomic Molecules, Van Nostran, Princeton, NJ, USA, 1979.
[95]
S. Castillo, A. Ramírez-solís, and E. Poulain, “Theoretical study of the reaction of Cd(1S, 3P, 1P) with the methane molecule,” International Journal of Quantum Chemistry, vol. 48, no. 27, pp. 587–598, 1993.
[96]
K. Lee, H. S. Son, S. C. Bae, and J. K. Ku, “Collisional quenching of Ga(5p) atoms by H2, D2 and CH4,” Chemical Physics Letters, vol. 288, no. 2–4, pp. 531–537, 1998.
[97]
M. Kronekvist, A. Langerquist, and H. Neuhaus, “The transition in the spectra of GaH and GaD,” Journal of Molecular Spectroscopy, vol. 39, no. 3, pp. 516–518, 1971.
[98]
H. J. Himmel, A. J. Downs, and T. Greene, “Reactions of ground state and electronically excited atoms of main group elements: a matrix perspective,” Chemical Reviews, vol. 102, no. 11, pp. 4191–4241, 2002.
[99]
P. R. Kemper, J. Bushenell, M. T. Bowers, and G. I. Gellene, “Binding between ground-state aluminum ions and small molecules: A1+·(H2/CH4/C2H2/C2H4/C2H6 . Can Al+ insert into H2?” Journal of Physical Chemistry A, vol. 102, no. 44, pp. 8590–8597, 1998.
[100]
M. A. Lefcourt and G. A. Ozin, “Aluminum(2P)-silane complex and photoreversible oxidative addition/reductive elimination reaction Al(2P) .tautm. SiH3AlH. 1. Al(2P) complex,” Journal of Physical Chemistry, vol. 95, no. 7, pp. 2616–2623, 1991.
[101]
G. A. Ozin, D. F. McIntosh, S. A. Mitchell, and J. García-Prieto, “Methane activation. Photochemical reaction of copper atoms in solid methane,” Journal of the American Chemical Society, vol. 103, no. 6, pp. 1574–1575, 1981.
[102]
J. M. Parnis and G. A. Ozin, “Photochemistry of methylcopper hydride, CH3CuH: wavelength dependence of the product distribution,” Journal of Physical Chemistry, vol. 93, no. 10, pp. 4023–4029, 1989.
[103]
R. A. Poirier, G. A. Ozin, D. F. McIntosh, I. G. Csizmadia, and R. Daudel, “Structure and bonding of H3CCuH,” Chemical Physics Letters, vol. 101, no. 3, pp. 221–228, 1983.
[104]
G. A. Ozin and J. G. McCaffrey, “Photoinduced reductive elimination of iron atoms and methane from CH3FeH,” Journal of the American Chemical Society, vol. 104, no. 25, pp. 7351–7352, 1982.
