ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Three representative isomerization reactions (HNC → HCN, CH3NC → CH3CN, and N2H2 trans → cis and sin) have been studied using both the LCGTO-LSD and LCGTO-NLSD density functional methods and employing a new algorithm for the search and the refinement of the transition-state structures. The inclusion of the nonlocal corrections and the use of large basis sets improve the reliability of the energetic parameters. Results are in good agreement with previous accurate first-principle computations and available experimental data. © John Wiley & Sons, Inc.
Zusätzliches Material:
6 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560520403