The ab initio dipole moment and static p
β
Jacek Koput
π
Article
π
1996
π
Elsevier Science
π
English
β 397 KB
The dipole moment, static polarizability and hyperpolarizabilities of hydrogen peroxide, H202, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T). The dependence of the calculated properties on the torsional HOOH angle is discussed. At the CCSD(T)/au