The convergence of spin-orbit configuration interaction calculations for TlH and (113)H

Yoon Jeong Choi; Young Ku Han; Yoon Sup Lee

doi:10.1063/1.1389289

The convergence of spin-orbit configuration interaction calculations for TlH and (113)H

Yoon Jeong Choi
, Young Ku Han
, Yoon Sup Lee

Department of Energy and Materials Engineering

Korea Advanced Institute of Science and Technology

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

28 Scopus citations

Abstract

The spin-orbit effects for T1H and (113)H were calculated at various single- and multireference SOCI calculations to explore the convergence characteristics of spin-orbit effects on bond lengths and energies. In particular, the spin-orbit effects were investigated by expanding the CI space using multireference technique in the SOCI scheme. The results were compared with those of KRCI calculations.

Original language	English
Pages (from-to)	3448-3453
Number of pages	6
Journal	Journal of Chemical Physics
Volume	115
Issue number	8
DOIs	https://doi.org/10.1063/1.1389289
State	Published - 22 Aug 2001

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title = "The convergence of spin-orbit configuration interaction calculations for TlH and (113)H",

abstract = "The spin-orbit effects for T1H and (113)H were calculated at various single- and multireference SOCI calculations to explore the convergence characteristics of spin-orbit effects on bond lengths and energies. In particular, the spin-orbit effects were investigated by expanding the CI space using multireference technique in the SOCI scheme. The results were compared with those of KRCI calculations.",

author = "Choi, \{Yoon Jeong\} and Han, \{Young Ku\} and Lee, \{Yoon Sup\}",

year = "2001",

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T1 - The convergence of spin-orbit configuration interaction calculations for TlH and (113)H

AU - Choi, Yoon Jeong

AU - Han, Young Ku

AU - Lee, Yoon Sup

PY - 2001/8/22

Y1 - 2001/8/22

N2 - The spin-orbit effects for T1H and (113)H were calculated at various single- and multireference SOCI calculations to explore the convergence characteristics of spin-orbit effects on bond lengths and energies. In particular, the spin-orbit effects were investigated by expanding the CI space using multireference technique in the SOCI scheme. The results were compared with those of KRCI calculations.

AB - The spin-orbit effects for T1H and (113)H were calculated at various single- and multireference SOCI calculations to explore the convergence characteristics of spin-orbit effects on bond lengths and energies. In particular, the spin-orbit effects were investigated by expanding the CI space using multireference technique in the SOCI scheme. The results were compared with those of KRCI calculations.

UR - https://www.scopus.com/pages/publications/0035934203

U2 - 10.1063/1.1389289

DO - 10.1063/1.1389289

M3 - Article

AN - SCOPUS:0035934203

SN - 0021-9606

VL - 115

SP - 3448

EP - 3453

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 8

ER -

The convergence of spin-orbit configuration interaction calculations for TlH and (113)H

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