Computational study of formaldehyde dissociation and protonated carbon monoxide isomerization with density functional theory studies

Conference · Tue Dec 31 04:00:00 EST 1996

OSTI ID:447604

Jursic, B S ^[1]

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1. Univ. of New Orleans, LA (United States)

A systematic computational study of the transformations of formaldehyde to carbon monoxide and hydrogen, and protonated carbon monoxide to the formyl cation was studied using the Density Functional Theory Methods (DFT). Four groups of DFT methods (hybrid, local, nonlocal, and exchange functionals only) with the 6-311++G(3df,3pd) Gaussian type of basis set were used. For both systems, the experimental results are not available. Thus, the DFT computed results are compared with the high level ab initio reaction barriers. Both types of reactions are well defined by all DFT methods. It will be demonstrated that the Hybrid and non-local Becke`s exchange based functional method produce activation energies that are in quantitative agreement with the high level of ab initio computational study with the large basis set. Thus, we recommend that both the hybrid and Becke`s exchange functional based DFT method be used as reliable methods for computation of these and similar chemical systems.

• OSTI ID: 447604
• Report Number(s): CONF-960343--
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
CALCULATION METHODS
CARBON MONOXIDE
DISSOCIATION
ELECTRON DENSITY
FORMALDEHYDE
FUNCTIONALS
ISOMERIZATION