Title of article
Parity-violating interaction in H2O2 calculated from density-functional theory
Author/Authors
Hennum، نويسنده , , Alf C. and Helgaker، نويسنده , , Trygve and Klopper، نويسنده , , Wim، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2002
Pages
9
From page
274
To page
282
Abstract
The calculation of parity-violating interactions has been implemented within the framework of nonrelativistic density-functional theory. Different exchange–correlation functionals have been tested for H2O2 and are compared with Hartree–Fock and complete-active-space multiconfigurational self-consistent field calculations. At all levels of theory, p-type Gaussian basis functions are found to be important.
Journal title
Chemical Physics Letters
Serial Year
2002
Journal title
Chemical Physics Letters
Record number
1779891
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