Xiubin Zhang

TL;DR: Quasi-classical trajectory calculations performed on a global potential energy surface for H2CO suggest that this second channel represents an intramolecular hydrogen abstraction mechanism: One hydrogen atom explores large regions of the potentialEnergy surface before bonding with the second H atom, bypassing the saddle point entirely.

TL;DR: In this paper, a global potential energy surface for formaldehyde is presented, which describes the H2CO minimum, the cis and trans HCOH isomers, the molecular channel, H2+CO, and the radical channel.

TL;DR: The correlations between the vibrationalStates of H(2) and rotational states of CO formed following excitation on the 2(1)4(3) transition allow us to determine the relative contribution to molecular products from the roaming atom channel versus the conventional molecular channel.

TL;DR: An ab initio-based global potential energy surface for H+CH4 that describes the abstraction and exchange reactions and is a fit to 20,728 electronic energies calculated using the partially spin-restricted coupled-cluster method with a moderately large basis (aug-cc-pVTZ).

TL;DR: Quasiclassical trajectory calculations of the dynamics of the two reaction channels of formaldehyde dissociation on a global ab initio potential energy surface provide an indirect confirmation of their speculation that the triplet surface plays a role in the formation of the radical products.