Calculation of [Formula presented]-Odd Effects in [Formula presented] Including Electron Correlation

A. N. Petrov, N. S. Mosyagin, T. A. Isaev, A. V. Titov, V. F. Ezhov, E. Eliav, U. Kaldor

Research output: Contribution to journalArticlepeer-review


A method and codes for two-step correlation calculations of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential (GRECP) and relativistic coupled cluster (RCC) methods at the first step, followed by nonvariational one-center restoration of proper four-component spinors in the heavy cores. Electron correlation is included for the first time in an ab initio calculation of the interaction of the permanent [Formula presented]-odd proton electric dipole moments with the internal electromagnetic field in a molecule. Inclusion of electron correlation by GRECP/RCC has a major effect on the [Formula presented]-odd parameters of [Formula presented], decreasing [Formula presented] by [Formula presented] and [Formula presented] by [Formula presented].

Original languageEnglish
Pages (from-to)4
Number of pages1
JournalPhysical Review Letters
Issue number7
StatePublished - 2002


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