dorsal/arxiv
View SchemaCalculation of $P_ and $T_ odd effects in $"" sup 205_TIF including electron correlation
| Authors | A. N. Petrov, N. S. Mosyagin, T. A. Isaev, A. V. Titov, V. F. Ezhov, E. Eliav, U. Kaldor |
|---|---|
| Categories | |
| ArXiv ID | physics/0108024 |
| URL | https://arxiv.org/abs/physics/0108024 |
| DOI | 10.1103/PhysRevLett.88.073001 |
Abstract
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential 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 P,T-odd proton electric dipole moment with the internal electromagnetic field in a molecule. The calculation is performed for the ground state of TlF at the experimental equilibrium, R_e=2.0844 A, and at R=2.1 A, with spin-orbit and correlation effects included by RCC. Calculated results with single cluster amplitudes only are in good agreement (3% and 1%) with recent Dirac-Hartree-Fock (DHF) values of the magnetic parameter M; the larger differences occurring between present and DHF volume parameter (X) values, as well as between the two DHF calculations, are explained. Inclusion of electron correlation by GRECP/RCC with single and double excitations has a major effect on the P,T-odd parameters, decreasing M by 17% and X by 22%.
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"abstract": "A method and codes for two-step correlation calculation of heavy-atom\nmolecules have been developed, employing the generalized relativistic effective\ncore potential and relativistic coupled cluster (RCC) methods at the first\nstep, followed by nonvariational one-center restoration of proper\nfour-component spinors in the heavy cores. Electron correlation is included for\nthe first time in an ab initio calculation of the interaction of the permanent\nP,T-odd proton electric dipole moment with the internal electromagnetic field\nin a molecule. The calculation is performed for the ground state of TlF at the\nexperimental equilibrium, R_e=2.0844 A, and at R=2.1 A, with spin-orbit and\ncorrelation effects included by RCC. Calculated results with single cluster\namplitudes only are in good agreement (3% and 1%) with recent\nDirac-Hartree-Fock (DHF) values of the magnetic parameter M; the larger\ndifferences occurring between present and DHF volume parameter (X) values, as\nwell as between the two DHF calculations, are explained. Inclusion of electron\ncorrelation by GRECP/RCC with single and double excitations has a major effect\non the P,T-odd parameters, decreasing M by 17% and X by 22%.",
"arxiv_id": "physics/0108024",
"authors": [
"A. N. Petrov",
"N. S. Mosyagin",
"T. A. Isaev",
"A. V. Titov",
"V. F. Ezhov",
"E. Eliav",
"U. Kaldor"
],
"categories": [
"physics.chem-ph",
"physics.atom-ph",
"physics.comp-ph",
"physics.gen-ph"
],
"doi": "10.1103/PhysRevLett.88.073001",
"title": "Calculation of $P_ and $T_ odd effects in $\"\" sup 205_TIF including electron correlation",
"url": "https://arxiv.org/abs/physics/0108024"
},
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