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...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
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
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp048339l