Abstract
The interaction between H2O and CO has been the subject of numerous experimental and theoretical investigations for a long time due to their important roles in various environments, such as the atmosphere, combustion of hydrocarbons, and the interstellar medium. In this work, the first full-dimensional accurate potential energy surface (PES) was developed for the CO + H2O system based on ca. 102 000 points calculated at the level of an explicitly correlated coupled-cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ) using the permutation invariant polynomial-neural network (PIP-NN) method. The geometries, energies, and frequencies of the two complex wells, CO-H2O and OC-H2O, and one transition state connecting them, as well as some interconversions between different conformers, are accurately reproduced by the PES, thanks to the small fitting error of only 1.08 meV. With full-dimensional degrees of freedom considered in the PES, we found that there exist strong dependences of the CO and OH bond lengths on the OC-H2O and CO-H2O interaction energies, which is not possible in reduced dimensional PESs. Finally, classical dynamics was carried out to study the energy transfer between H2O and CO with different initial vibrational energies in H2O and different vibrational states in CO.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.