In:
The Journal of Chemical Physics, AIP Publishing, Vol. 55, No. 2 ( 1971-07-15), p. 519-527
Abstract:
The rotational barriers in hydrogen peroxide are investigated using LC(Hartree–Fock) AO MO SCF calculations. Systematic improvement of the basis set produces a definite trans barrier, demonstrating that this barrier, like all those previously studied, is calculable within the Hartree–Fock approximation. Allowance for geometry adjustment, particularly OOH angle variation, leads to a cis barrier much closer to agreement with experiment than that obtained assuming rigid rotation. The theoretical and experimental inplications of these findings are discussed.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1971
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
