We report an enhanced Classical Trajectory Monte Carlo (CTMC) approach developed to study state-selective charge exchange in collisions between multiply charged ions and H₂ molecules. The model combines two hydrogenic three-body formulations—originally designed to improve the H(1s) radial distribution—within the five-body CTMC framework introduced by Wood and Olson. The new schemes, termed E-CTMC and Z-CTMC, extend the electronic density of the target to larger distances, providing a more accurate representation of the molecular system. Calculations for Ne⁹⁺ and O⁶⁺ projectiles at intermediate and low impact energies are benchmarked against recent laboratory data and the Multichannel Landau–Zener method. The Z-CTMC approach reproduces the observed energy-dependent shift of the most populated n levels, showing the closest overall agreement with the experiments. Complementary simulations for different projectiles show that discrepancies among the CTMC variants grow with increasing projectile charge and lower impact energies, emphasizing the need for further experimental measurements involving highly charged ions. The present formulation offers a consistent framework for analyzing charge-exchange processes relevant to laboratory and astrophysical plasmas.

Work at IFISUR was supported by Grant No. PGI 24/F084 (UNS), Argentina.