Theoretical study of the radiative properties of the A1Π-X1Σ+ system of the GeO molecule

FTIR Emission Spectra, Molecular Constants, and Potential Curve of Ground State GeO

“…The numerical integration of Eq. [4] was performed on the interval 0.2 Å Ն r Ն 13.0 Å with a grid spacing of 0.0004 Å. This sufficed to ensure that the eigenvalues used in the fits were converged to better than 0.000001 cm Ϫ1 for levels observed with the microwave data (v ϭ 0 and 1) and to better than 0.0001 cm Ϫ1 for levels seen in the infrared (v Յ 8).…”

“…As one of the important oxides of group IVa elements, germanium monoxide (GeO) has been studied extensively, both theoretically (1)(2)(3)(4) and in a variety of experiments, including microwave spectroscopy (5,6), chemiluminescence studies of low-lying electronic states (7)(8)(9), photoelectron spectroscopy (10), electronic absorption (11)(12)(13), and emission (14) spectroscopy, and in matrix isolation (15,16), and gasphase infrared spectroscopy (17). Summaries of early spectroscopic work were reported by Capelle and Brom (9), Huber and Herzberg (18), and Ż yrnicki (14).…”

Theoretical Study on Spectroscopy and Molecular Constants of the Ground and Low-Lying Excited States of GeO Molecule

“…Thirteen molecular orbits (6, 3, 3, 1) are put into the active space, which correspond to the 2s 2 2p 6 3s 2 shell of O atom and 3d 10 4s 2 4p 6 of Ge atom, and the 1s 2 electrons of O atom and 1s 2 2s 2 2p 6 3s 3 3p 6 electrons of Ge atom are frozen core orbits. So we used these molecular orbits (13,5,5,1) to calculate the PECs of GeO.…”

“…Then Barandiarán and Seijo [12] presented the results of a systematic comparison between the values of the bond lengths and vibrational frequencies of group IV monoxides (XO, X = Ge, Sn, Pb), calculated with the spin-free quasi-relativistic ab initio core model potential method (AIMP) and the all-electron Dirac-Hartree-Fock method. In 1995, absolute oscillator strengths and related radiative properties of the A 1 Π−X 1 Σ + transition of the GeO molecule have been determined from accurate multireference configuration interaction (MRCI) calculations [13].An accurate analytical potential energy function is determined for the ground X 1 Σ + state of GeO molecule by Lee et al [14] in 1999. Later, analytical potential energy functions and theoretical spectroscopic constants for MX/MX − (M = Ge, Sn, Pb; X = O, S, Se, Te, Po) and LuA (A = H, F) systems were presented by Jalbout et al [15] with the LSDA/SDD, BLYP/SDD and B3LYP/SDD methods.…”

Gas-Phase Preparation of Subvalent Germanium Monoxide (GeO, X1Σ+) via Non-Adiabatic Reaction Dynamics in the Exit Channel

“…From carbon to silicon and germanium, the bond lengths increase from 1.128 Å to 1.512 and 1.617 Å, respectively. Germanium monoxide has emerged as a key reactive intermediate in the fabrication of integrated optics and silicon–germanium alloy-based microelectronic devices due to enhanced electron and hole mobilities compared to those of silicon. , Germanium monoxide has been characterized spectroscopically both experimentally − and theoretically − by exploiting ultraviolet–visible spectroscopy in gas discharges of germanium tetrachloride (GeCl 4 ) vapor and oxygen (O 2 ). ,,, Trickle and co-workers extended this range to the vacuum ultraviolet region in an inductively heated furnace, thus characterizing the X 2 Σ + , A 2 Π, and B 2 Σ + states …”