Electronic structure and thermochemistry of silicon hydride and silicon fluoride anions

Ideal gas thermochemical properties of silicon containing inorganic, organic compounds, radicals, and ions

“…Standard heat of formation Δ f H °(298 K) = –62.6 ± 8 kJ mol −1 and Δ f H °(0 K ) = –63.78 ± 8 kJ mol −1 was calculated with the G3B3 method. Michels and Hobbs report for using G2 theory a Δ f H °(298 K) = –56.1 kJ mol −1 , Feller and Dixon report in a theoretical study for 0 K Δ f H° (0 K) = –61.9 ± 2 kJ mol −1 in contradiction to JANAF tables, which reported a value of Δ f H °(298 K) = –20.08 kJ mol −1 , Gurvich et al . in 1991 reported Δ f H °(298 K) = –25.23 kJ mol −1 .…”

Performance of theoretical methods and basis sets on the molecular structure, atomisation and ionisation energies, electron affinity, and vibrational spectrum of silylene

“…Boo and Armentrout [5] investigated the reaction of ground-state silicon with silane by using guided-ion-bean tandem mass spectrometer and recommended H • f (SiH 2 ) to be 68.5 kcal/mol at 0 K. Yamada et al [6] observed the ν 2 band of silylene molecule in the 1 A 1 state for the first time in the gas phase using infrared diode laser kinetic spectroscopy and the observed spectrum was analysed to determine the rotational and centrifugal distortion constants. Michels and Hobbs [7] studied the electronic structure of SiH − n and SiF − n anions, and the corresponding neutral molecules using perturbation theory. Good agreement with experimental electron affinities was found for SiH − n anions and significant differences were found for the heats of formation for SiF and SiF 2 .…”

“…Silicon hydrides are important species in chemical vapour deposition processes, glow discharge deposition and plasma etching [2]. Therefore silicon hydrides have been the subject of various experimental [3][4][5][6][7] and theoretical [2,[8][9][10][11][12][13][14] studies. Quantum mechanical calculations are currently able to provide highly accurate results for molecular properties and energies [15].…”

Molecular structure, atomization energy, ionization energy, electron affinity and vibrational spectrum of SiX2(X = F, Cl, Br, I) by theoretical methods

“…Silicon difluoride is one of the major product in plasma etching of silicon containing films in the manufacture of microelectronic devices. Silicon difluoride is the dihalide that has been most extensively studied experimentally [3][4][5][6][7]10,14,18] and theoretically [1,2,8,9,[11][12][13]17]. Silicon dichloride is an active intermediate in lowpressure discharges of chlorosilanes and this is mainly responsible for the increasing interest in the study of the compound [15][16][17][18].…”

“…In fact, both neutral and charged species are involved in various processes such as chemical vapour deposition and glow discharge deposition [2]. Among the silicon compounds, silicon dihalides, SiX 2 (X ¼ F, Cl, Br, I), are particularly important in synthetic chemistry and they have been the subject of various studies [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19].…”