Experimental and theoretical study of the AlNe complex

Abstract

Experimental and theoretical studies of the CN-Ar van der Waals complexExperimental detection and theoretical characterization of the H 2 -NH ( X ) van der Waals complexThe laser fluorescence excitation spectrum of the AlNe complex, in the vicinity of the Al atomic 3d←3p and 5s←3p atomic transitions, is reported. Transitions out of the vϭ0 vibrational levels of both lower-state spin-orbit levels, X 1 2 ⌸ 1/2 and X 2 2 ⌸ 3/2 , to vibrational levels of the C 2 ⌬, D 2 ⌸, and H 2 ⌺ ϩ AlNe electronic states were observed. From observations of the onset of excitation to the Al(3d)ϩNe dissociation continuum, dissociation energies for the various AlNe electronic states were determined. Ab initio calculations of AlNe electronic states correlating with the ground Al(3p)ϩNe atomic asymptote were also carried out. The X 1 2 ⌸ 1/2 and X 2 2 ⌸ 3/2 binding energies computed using the calculated AlNe͑X 2 ⌸, A 2 ⌺ ϩ ͒ potential energy curves were in reasonable agreement with the experimental determinations. The experimentally determined dissociation energy for the X 2 2 ⌸ 3/2 level is significantly larger than that of the ground X 1 2 ⌸ 1/2 level ͑D 0 ϭ32.3Ϯ0.3 and 14.1Ϯ0.3 cm Ϫ1 , respectively͒.

Electronic Spectroscopy of the Al−CH4/CD4Complex

“…This work represents an extension of our recent work on other weakly bound complexes containing the Al atom, including AlNe, 23 Al-H 2 , 24 and Al-N 2 . 25 We have investigated the electronic spectrum of the Al-CH 4 /CD 4 complex in the region of the atomic transitions from the ground 3p state to the 5s and 4d Rydberg states.…”

“…To probe the two-body interaction between the Al atom and methane in both the ground and excited electronic states, we have carried out a study of the laser fluorescence excitation spectrum of weakly bound binary complexes of the Al atom with CH 4 and its fully deuterated isotopomer CD 4 . This work represents an extension of our recent work on other weakly bound complexes containing the Al atom, including AlNe, Al−H 2 , and Al−N 2 . We have investigated the electronic spectrum of the Al−CH 4 /CD 4 complex in the region of the atomic transitions from the ground 3p state to the 5s and 4d Rydberg states.…”

“…On the basis of the above-described calculations on complexes of other metal atoms with methane, it is most likely the equilibrium geometry of the ground-state Al(3p)−CH 4 complex is the C 3v η 3 -coordinated structure. As in the ground electronic state of aluminum atom−rare gas complexes, ,− the unpaired electron in Al(3p)−CH 4 should occupy the 3p component perpendicular to the Al−molecule axis to minimize the electron repulsion, leading to a 2 E ground state.…”

Experimental and theoretical investigation of the rotational structure of the Al–H2/D2 complex

“…The potentials for the former are exactly analogous to those involving the interaction of Al(3p) with a spherical perturber, e.g., AlNe, treated in detail in an earlier study. 13 In this case, there are two Pϭ1/2 curves, corresponding to diatomic 2 ⌸ 1/2 and 2 ⌺ ϩ states, and one Pϭ3/2 curve, corresponding to 2 ⌸ 3/2 . The latter two curves ( 2 ⌺ ϩ and 2 ⌸ 3/2 ͒ correlate with the excited spin-orbit state of the Al atom.…”

Optical properties of atomic boron in rare gas matrices: An ultraviolet-absorption/laser induced fluorescence study with ab initio and diatomics-in-molecules molecular dynamics analysis

“…9 More recently, this methodology has been used for AlNe complex involving spin-orbit interaction and transitions to states due to Al(3d) 2 D excited atom. 10 Finally, the B(2s2p 2 ) 2 D state excitation was succesfully added to theory in a BAr 2 study. 11 The experimental blueshifts for BAr and BAr 2 are 230 and 420 cm Ϫ1 , respectively.…”