Accurate global adiabatic potential energy surfaces for three low-lying electronic states of AlH₂ free radicals

Abstract

In order to obtain the all-round molecular properties of the AlH2 system and the corresponding dynamical characteristics of Al+H2(v=0, j=0)→H+AlH reaction, three significant global adiabatic potential energy surfaces of free...

An accurate many-body expansion potential energy surface for SiH2 (11 A′) using a switching function formalism

“…The agreement of these data with the more directly measured values is usually satisfactory within 0.06%, as well as with other theoretical estimates. 70–73 The same is true of other theoretical values for H 2 (X 1 Σ + g ) calculated at very high levels of theory. These data are organized in Table 1, moreover, which include detailed spectral parameters of two-body terms.…”

An accurate many-body expansion potential energy surface for AlH2 (22A′) and quantum dynamics in Al(3P) + H2 (v0 = 0–3, j0 = 0, 2, 4, 6) collisions

“…Table 1 contains all the calculated molecular bond-lengths, angles and vibrational frequencies of AlH 2 (2 2 A′) PES. The GM of the new PES is fixed at R 2 = R 3 = 3.235 a 0 , θ HAlH = 180° with the C 2v geometry, showing a good agreement with the theoretical reference 30 of R 2 = R 3 = 3.201 a 0 and θ HAlH = 180°. The optimized vibration frequencies, ω 1 = 2025 cm −1 , ω 2 = 1274 cm −1 and ω 3 = 1659 cm −1 of GM, are found to be more significant than the theoretical resonant frequencies, 30 of ω 1 = 1824 cm −1 , ω 2 = 1263 cm −1 and ω 3 = 1520 cm −1 .…”

“…The GM of the new PES is fixed at R 2 = R 3 = 3.235 a 0 , θ HAlH = 180° with the C 2v geometry, showing a good agreement with the theoretical reference 30 of R 2 = R 3 = 3.201 a 0 and θ HAlH = 180°. The optimized vibration frequencies, ω 1 = 2025 cm −1 , ω 2 = 1274 cm −1 and ω 3 = 1659 cm −1 of GM, are found to be more significant than the theoretical resonant frequencies, 30 of ω 1 = 1824 cm −1 , ω 2 = 1263 cm −1 and ω 3 = 1520 cm −1 . The potential well depth of the present GM is 0.0351 E h with respect to the Al( 3 P) + H 2 (X 1 Σ g + ) asymptote.…”

“…Moreover, Tan et al 26 investigated the electronic energy spectrum of the excited state for Al–H 2 /D 2 complexes and obtained 27,28 the rotational constants and parity splitting parameters. For the AlH 2 (2 2 A′) molecule, the electronic spectroscopy, reaction pathways and dynamics properties have also been investigated 29,30 both theoretically and experimentally. The most widely discussed reaction channels are as follows:Al( 3 P) + H 2 (X 1 Σ g + ) → H( 2 S) + AlH(X 1 Σ + ),→ H( 2 S) + AlH(a 3 Π),where the reaction channel (1) denotes the ground state of AlH 2 (X 2 A′) which is accessible as given in ref.…”

A global CHIPR potential energy surface of PH2(X2B1) via extrapolation to the complete basis set limit and the dynamics of P(2D) + H2(X1Σ+g) → PH(X3Σ−) + H(2S)

“…The insertion reactions of H 2 with various gaseous atoms or ions have long been a focus of great interest due to their potential applications in interstellar, atmospheric and combustion chemistry. For example, the insertion mechanisms in the CH 2 , 7 NH 2 , 8,9 H 2 O, 10 AlH 2 , 11 and H 2 S + 12 systems had been investigated. The results show that the insertion reaction of a molecular system has a unique characteristic due to the inherent topographical feature of its potential energy surface (PES).…”