A Global ab Initio Potential Energy Surface for Formaldehyde

A Global ab Initio Potential Energy Surface for Formaldehyde

We report a global potential energy surface for formaldehyde. The surface is a combination of six local fits joined smoothly by five switching functions. The fits are to roughly 80000 CCSD(T)/aug-cc-PVTZ and 53000 MR−CI/aug-cc-PVTZ calculations of electronic energies. The surface describes the H2CO...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-10, Vol.108 (41), p.8980-8986
Hauptverfasser: Zhang, Xiubin, Zou, Shengli, Harding, Lawrence B, Bowman, Joel M
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container_issue 41
container_start_page 8980
container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
container_volume 108
creator Zhang, Xiubin
Zou, Shengli
Harding, Lawrence B
Bowman, Joel M
description We report a global potential energy surface for formaldehyde. The surface is a combination of six local fits joined smoothly by five switching functions. The fits are to roughly 80000 CCSD(T)/aug-cc-PVTZ and 53000 MR−CI/aug-cc-PVTZ calculations of electronic energies. The surface describes the H2CO minimum, the cis and trans HCOH isomers, the molecular channel, H2+CO, and the radical channel, H+HCO. The properties of the potential are evaluated by analyzing the properties of the six stationary points, one-dimensional cuts, and contour plots of the fit.
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