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Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials : Atoms Hg and Pb and their compounds. / Mosyagin, N. S.; Titov, A. V.

In: Journal of Chemical Physics, Vol. 122, No. 23, 234106, 15.06.2005.

Research output: Contribution to journal › Article › peer-review

Harvard

Mosyagin, NS & Titov, AV 2005, 'Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds', Journal of Chemical Physics, vol. 122, no. 23, 234106. https://doi.org/10.1063/1.1914770

APA

Mosyagin, N. S., & Titov, A. V. (2005). Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds. Journal of Chemical Physics, 122(23), [234106]. https://doi.org/10.1063/1.1914770

Vancouver

Mosyagin NS, Titov AV. Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds. Journal of Chemical Physics. 2005 Jun 15;122(23). 234106. https://doi.org/10.1063/1.1914770

Author

Mosyagin, N. S. ; Titov, A. V. / Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials : Atoms Hg and Pb and their compounds. In: Journal of Chemical Physics. 2005 ; Vol. 122, No. 23.

BibTeX

@article{33564cbbfa5d4a54b213130b34fa5318,
title = "Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds",
abstract = "A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The {"}correlated{"} GRECP's (CGRECP's) are generated for the Hg and Pb atoms. Only correlations for the external 12 and 4 electrons of them, correspondingly, should be treated explicitly in the subsequent calculations with these CGRECP's whereas the innermore electrons are excluded from the calculations. Results of atomic calculations with the correlated and earlier GRECP versions are compared with the corresponding all-electron Dirac-Coulomb values. Calculations with the above GRECP's and CGRECP's are also carried out for the lowest-lying states of the HgH molecule and its cation and for the ground state of the PbO molecule, as compared to earlier calculations and experimental data. The accuracy for the vibrational frequencies is increased up to an order of magnitude and the errors for the bond lengths (rotational constants) are decreased in about two times when the correlated GRECP's are applied instead of earlier GRECP versions employing the same innercore-outercore-valence partitioning.",
author = "Mosyagin, {N. S.} and Titov, {A. V.}",
year = "2005",
month = jun,
day = "15",
doi = "10.1063/1.1914770",
language = "English",
volume = "122",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "23",

}

RIS

TY - JOUR

T1 - Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials

T2 - Atoms Hg and Pb and their compounds

AU - Mosyagin, N. S.

AU - Titov, A. V.

PY - 2005/6/15

Y1 - 2005/6/15

N2 - A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's (CGRECP's) are generated for the Hg and Pb atoms. Only correlations for the external 12 and 4 electrons of them, correspondingly, should be treated explicitly in the subsequent calculations with these CGRECP's whereas the innermore electrons are excluded from the calculations. Results of atomic calculations with the correlated and earlier GRECP versions are compared with the corresponding all-electron Dirac-Coulomb values. Calculations with the above GRECP's and CGRECP's are also carried out for the lowest-lying states of the HgH molecule and its cation and for the ground state of the PbO molecule, as compared to earlier calculations and experimental data. The accuracy for the vibrational frequencies is increased up to an order of magnitude and the errors for the bond lengths (rotational constants) are decreased in about two times when the correlated GRECP's are applied instead of earlier GRECP versions employing the same innercore-outercore-valence partitioning.

AB - A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's (CGRECP's) are generated for the Hg and Pb atoms. Only correlations for the external 12 and 4 electrons of them, correspondingly, should be treated explicitly in the subsequent calculations with these CGRECP's whereas the innermore electrons are excluded from the calculations. Results of atomic calculations with the correlated and earlier GRECP versions are compared with the corresponding all-electron Dirac-Coulomb values. Calculations with the above GRECP's and CGRECP's are also carried out for the lowest-lying states of the HgH molecule and its cation and for the ground state of the PbO molecule, as compared to earlier calculations and experimental data. The accuracy for the vibrational frequencies is increased up to an order of magnitude and the errors for the bond lengths (rotational constants) are decreased in about two times when the correlated GRECP's are applied instead of earlier GRECP versions employing the same innercore-outercore-valence partitioning.

UR - http://www.scopus.com/inward/record.url?scp=23344443916&partnerID=8YFLogxK

U2 - 10.1063/1.1914770

DO - 10.1063/1.1914770

M3 - Article

AN - SCOPUS:23344443916

VL - 122

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 23

M1 - 234106

ER -

ID: 11882165