Abstract
A b initio molecular quantum mechanics has been applied to the unimolecular dissociation of H2CO. Basis sets as large as triple zeta plus double polarization (TZ+2P) were used in conjunction with complete optimization of all stationary point geometries. The classical barrier height is predicted with the TZ+2P basis set to be 101.9 (SCF), 95.0 (CISD), 90.4 (CCSD), and 86.8 kcal/mol (CCSDT-1). With correction for zero-point vibrational energies, the activation energy is predicted to be 81.4 kcal/mol, in good agreement with experimental estimates.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
