An ab initio study of the photodissociation of CH₂I and CH₂I⁺

Abstract

Photodissociation of the CH$_2$I radical and the CH$_2$I$^+$ cation is studied by means of high-level {\it ab initio} calculations, including spin-orbit effects. Potential-energy curves (PEC) along the dissociating bond distances...

Light-induced photodissociation in the lowest three electronic states of the NaH molecule

“…Although many of these works treat the dynamical problem of diatomics starting investigations from the simplest hydrogen-like ions or molecules to systems with large numbers of electrons, 1–16 other relevant papers are tackling the problem of photodissociation and fragmentation of polyatomics, as well. 17–36…”

“…Although many of these works treat the dynamical problem of diatomics starting investigations from the simplest hydrogen-like ions or molecules to systems with large numbers of electrons, [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] other relevant papers are tackling the problem of photodissociation and fragmentation of polyatomics, as well. [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36] Molecular dissociation is usually treated within the Born-Oppenheimer (BO) framework, which relies on the separation of the motions of the electrons and nuclei due to different time scales of their motion. In most cases, this approach works well and provides an acceptable treatment of dynamical processes.…”

Unveiling Coherent Control of Halomethane Dissociation Induced by a Single Strong Ultraviolet Pulse

“…To address this intriguing topic, we focus on the ultraviolet (UV) photodissociation reaction of halomethanes, which as prototypical systems has been extensively investigated in atmospheric science due to its involvement in ozone layer depletion. − Specifically, we consider a three-state model of CH 2 BrCl, − which includes the ground electronic state and the two lowest excited electronic states, as shown in Figure a. Upon absorption of a UV photon around 200 nm, the molecule undergoes a transition from the ground state to the excited electronic state, resulting in the formation of halogen atoms and halomethyl radicals.…”