A theoretical study of the rotational isomers of nitrosomethanol by semiempirical (AM1) and ab initio methods

The conformational potential energy surface as a function of the two internal torsion angles in C‐nitrosomethanol has been obtained using the semiempirical AM1 method. Optimized geometries are reported for the local minima on this surface and also for the corresponding points on the HF/6‐31G, 6‐31G*...

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Veröffentlicht in:	Journal of computational chemistry 1988-04, Vol.9 (3), p.212-221
Hauptverfasser:	Higgins, Derek, Thomson, Colin
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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