dorsal/arxiv
View SchemaTwo-step method for precise calculation of core properties in molecules
| Authors | A. V. Titov, N. S. Mosyagin, A. N. Petrov, T. A. Isaev |
|---|---|
| Categories | |
| ArXiv ID | physics/0409071 |
| URL | https://arxiv.org/abs/physics/0409071 |
| DOI | 10.1002/qua.20418 |
Abstract
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for relativistic effects. Unfortunately, completely relativistic treatment of molecules containing heavy elements is very consuming already at the stages of calculation and transformation of two-electron integrals with a basis set of four-component spinors. In turn, the relativistic effective core potential (RECP) calculations of valence (spectroscopic, chemical etc.) properties of molecules are very popular because the RECP method allows one to treat quite satisfactory the correlation and relativistic effects for the valence electrons of a molecule and to reduce significantly the computational efforts. The valence molecular spinors are usually smoothed in atomic cores and, as a result, direct calculation of electronic densities near heavy nuclei is impossible. In the paper, the methods of nonvariational and variational one-center restoration of correct shapes of four-component spinors in atomic cores after a two-component RECP calculation of a molecule are discussed. Their efficiency is illustrated in correlation calculations of hyperfine structure and parity nonconservation effects in heavy-atom molecules YbF, BaF, TlF, and PbO.
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"abstract": "Precise calculations of core properties in heavy-atom systems which are\ndescribed by the operators heavily concentrated in atomic cores, like to\nhyperfine structure and P,T-parity nonconservation effects, usually require\naccounting for relativistic effects. Unfortunately, completely relativistic\ntreatment of molecules containing heavy elements is very consuming already at\nthe stages of calculation and transformation of two-electron integrals with a\nbasis set of four-component spinors.\n In turn, the relativistic effective core potential (RECP) calculations of\nvalence (spectroscopic, chemical etc.) properties of molecules are very popular\nbecause the RECP method allows one to treat quite satisfactory the correlation\nand relativistic effects for the valence electrons of a molecule and to reduce\nsignificantly the computational efforts. The valence molecular spinors are\nusually smoothed in atomic cores and, as a result, direct calculation of\nelectronic densities near heavy nuclei is impossible.\n In the paper, the methods of nonvariational and variational one-center\nrestoration of correct shapes of four-component spinors in atomic cores after a\ntwo-component RECP calculation of a molecule are discussed. Their efficiency is\nillustrated in correlation calculations of hyperfine structure and parity\nnonconservation effects in heavy-atom molecules YbF, BaF, TlF, and PbO.",
"arxiv_id": "physics/0409071",
"authors": [
"A. V. Titov",
"N. S. Mosyagin",
"A. N. Petrov",
"T. A. Isaev"
],
"categories": [
"physics.atom-ph",
"physics.chem-ph"
],
"doi": "10.1002/qua.20418",
"title": "Two-step method for precise calculation of core properties in molecules",
"url": "https://arxiv.org/abs/physics/0409071"
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