Fig. 3: Analysis of ionization dynamics and orbital transitions in OCS³⁺.

a Ionization probability per optical cycle as a function of internuclear distances for OCS³⁺ and as a function of laser polarization. A six-cycle laser pulse with 800 nm central wavelength and an intensity of 0.4 PW cm⁻² has been used. Both R_CO and R_CS are altered simultaneously. b Energy gaps and c transition moments as a function of internuclear distances. The considered orbitals of OCS³⁺ are as follows: 3σ, 1π, 2π (HOMO), 3π (LUMO), and 4σ. \({R}_{{eq}}\) is the equilibrium internuclear distance of each bond as used for the initial condition in Fig. 2. d The orbitals corresponding to the most dominant transition (1π to 2π) at R = R_eq and R = 1.6 R_eq are shown. Each orbital is normalized to its maximum value, and the vertical dotted lines indicate the positions of the ions from left to right: oxygen, carbon, and sulfur, respectively.