dorsal/arxiv
View SchemaGRECP/5e-MRD-CI calculation of the electronic structure of PbH
| Authors | T. A. Isaev, N. S. Mosyagin, A. V. Titov, A. B. Alekseyev, R. J. Buenker |
|---|---|
| Categories | |
| ArXiv ID | physics/0108021 |
| URL | https://arxiv.org/abs/physics/0108021 |
Abstract
The correlation calculation of the electronic structure of PbH is carried out with the Generalized Relativistic Effective Core Potential (GRECP) and MultiReference single- and Double-excitation Configuration Interaction (MRD-CI) methods. The 22-electron GRECP for Pb is used and the outer core 5s, 5p and 5d pseudospinors are frozen using the level-shift technique, so only five external electrons of PbH are correlated. A new configuration selection scheme with respect to the relativistic multireference states is employed in the framework of the MRD-CI method. The [6,4,3,2] correlation spin-orbit basis set is optimized in the coupled cluster calculations on the Pb atom using a recently proposed procedure, in which functions in the spin-orbital basis set are generated from calculations of different ionic states of the Pb atom and those functions are considered optimal which provide the stationary point for some energy functional. Spectroscopic constants for the two lowest-lying electronic states of PbH ($^2\Pi_{1/2}, ^2\Pi_{3/2}$) are found to be in good agreement with the experimental data.
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"abstract": "The correlation calculation of the electronic structure of PbH is carried out\nwith the Generalized Relativistic Effective Core Potential (GRECP) and\nMultiReference single- and Double-excitation Configuration Interaction (MRD-CI)\nmethods. The 22-electron GRECP for Pb is used and the outer core 5s, 5p and 5d\npseudospinors are frozen using the level-shift technique, so only five external\nelectrons of PbH are correlated. A new configuration selection scheme with\nrespect to the relativistic multireference states is employed in the framework\nof the MRD-CI method. The [6,4,3,2] correlation spin-orbit basis set is\noptimized in the coupled cluster calculations on the Pb atom using a recently\nproposed procedure, in which functions in the spin-orbital basis set are\ngenerated from calculations of different ionic states of the Pb atom and those\nfunctions are considered optimal which provide the stationary point for some\nenergy functional. Spectroscopic constants for the two lowest-lying electronic\nstates of PbH ($^2\\Pi_{1/2}, ^2\\Pi_{3/2}$) are found to be in good agreement\nwith the experimental data.",
"arxiv_id": "physics/0108021",
"authors": [
"T. A. Isaev",
"N. S. Mosyagin",
"A. V. Titov",
"A. B. Alekseyev",
"R. J. Buenker"
],
"categories": [
"physics.chem-ph",
"physics.atom-ph"
],
"title": "GRECP/5e-MRD-CI calculation of the electronic structure of PbH",
"url": "https://arxiv.org/abs/physics/0108021"
},
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