DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-04T17:20:38Z | - |
dc.date.available | 2013-03-04T17:20:38Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2004 | - |
dc.identifier.citation | THEORETICAL AND COMPUTATIONAL CHEMISTRY, v.14, no.0, pp.352 - 416 | - |
dc.identifier.issn | 1380-7323 | - |
dc.identifier.uri | http://hdl.handle.net/10203/83435 | - |
dc.description.abstract | Spin-orbit and other relativistic effects important for the reliable description of valence states of atoms and molecules can be represented as two-component relativistic effective core potentials (RECPs) derived from Dirac-Coulomb Hamiltonian based all-electron calculations of atoms. Using spin-orbit RECPs, we have implemented and tested a series of two-component methods for molecular electronic structure calculations starting from a two-component Kramers restricted Hartree-Fock (KRHF) method for the polyatomic molecules with closed-shell configurations. The KRHF method utilizes RECPs with effective one-electron spin-orbit operators at the Hartree-Fock level in a variational manner and produces molecular spinors obeying the double group symmetry. Electron correlations are treated at various levels including the coupled-cluster level of theory with and without spin-orbit interactions. Spin-orbit effects on many molecules containing sixth-row p-block elements (T1∼Rn), transactinide d-block elements (Rf, Db, and Sg), and p-block elements (element 113∼118) are evaluated and discussed. In the present work, the spin-orbit effect is defined by the difference between the results of one- and two-component RECPs. The one-component RECP, which is derived by a potential average scheme, is found to be useful for describing spin-free molecular properties even for the transactinide molecules. The potential average scheme is proposed as the consistent definition of spin-orbit effects in any RECP scheme when spin-orbit effects are compared among various methods. | - |
dc.language | English | - |
dc.publisher | Elsevier BV | - |
dc.title | Two-component Relativistic Effective Core Potential Calculations for Molecules | - |
dc.type | Article | - |
dc.identifier.scopusid | 2-s2.0-1542724724 | - |
dc.type.rims | ART | - |
dc.citation.volume | 14 | - |
dc.citation.issue | 0 | - |
dc.citation.beginningpage | 352 | - |
dc.citation.endingpage | 416 | - |
dc.citation.publicationname | THEORETICAL AND COMPUTATIONAL CHEMISTRY | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
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