Theoretical Study of the Geometry and Spectrum of Nitrous Oxide

摘要: A series of ab initio SCF MO calculations is carried out for the nitrous oxide molecule as a function internuclear angle in both NNO and NON arrangements. Investigation results these indicates that this favors nonsymmetric arrangement mainly result net stabilization its occupied π MO's derive from having more electronegative oxygen atom at terminal position system. Generalization point leads to qualitative explanation almost universal preference triatomic molecules equilibrium structures which most electropositive three lies middle The are also employed discuss applicability general rules governing questions regarding geometry symmetric analogous problems concerning members family. Finally, large‐scale CI calculation linear order obtain detailed list assignments absorption lines electronic spectrum molecule.