Spin-orbit coupling in I·CO2 and I·OCS van der Waals complexes: Beyond the pseudo-diatomic approximation

Andrei Sanov; James Faeder; Robert Parson; W. Carl Lineberger

doi:10.1016/S0009-2614(99)00893-3

Spin-orbit coupling in I·CO₂ and I·OCS van der Waals complexes: Beyond the pseudo-diatomic approximation

Andrei Sanov, James Faeder, Robert Parson, W. Carl Lineberger

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23 Scopus citations

Abstract

We investigate theoretically the electronic structure of I·CO₂ and I·OCS van der Waals complexes including spin-orbit interaction. For the T-shaped geometry of I·CO₂, we calculate the potentials using a fully polyatomic treatment and compare the results to the widely used pseudo-diatomic approximation. The latter becomes increasingly invalid at I-CO₂ distances shorter than 4 Å. We calculate the potentials of linear I·SCO and I·OCS, and analyze the zero-order electronic structure of nonlinear I·OCS. We also discuss the validity of treating the spin-orbit interaction in I·CO₂ and I·OCS as an atomic property of iodine and find this approximation justified at characteristic van der Waals distances.

Original language	English (US)
Pages (from-to)	812-819
Number of pages	8
Journal	Chemical Physics Letters
Volume	313
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(99)00893-3
State	Published - Nov 19 1999
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(99)00893-3

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title = "Spin-orbit coupling in I·CO2 and I·OCS van der Waals complexes: Beyond the pseudo-diatomic approximation",

abstract = "We investigate theoretically the electronic structure of I·CO2 and I·OCS van der Waals complexes including spin-orbit interaction. For the T-shaped geometry of I·CO2, we calculate the potentials using a fully polyatomic treatment and compare the results to the widely used pseudo-diatomic approximation. The latter becomes increasingly invalid at I-CO2 distances shorter than 4 {\AA}. We calculate the potentials of linear I·SCO and I·OCS, and analyze the zero-order electronic structure of nonlinear I·OCS. We also discuss the validity of treating the spin-orbit interaction in I·CO2 and I·OCS as an atomic property of iodine and find this approximation justified at characteristic van der Waals distances.",

author = "Andrei Sanov and James Faeder and Robert Parson and Lineberger, {W. Carl}",

note = "Funding Information: The authors thank Professor Keiji Morokuma for helpful suggestions. This work was supported by the National Science Foundation. ",

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T1 - Spin-orbit coupling in I·CO2 and I·OCS van der Waals complexes

T2 - Beyond the pseudo-diatomic approximation

AU - Sanov, Andrei

AU - Faeder, James

AU - Parson, Robert

AU - Lineberger, W. Carl

N1 - Funding Information: The authors thank Professor Keiji Morokuma for helpful suggestions. This work was supported by the National Science Foundation.

PY - 1999/11/19

Y1 - 1999/11/19

N2 - We investigate theoretically the electronic structure of I·CO2 and I·OCS van der Waals complexes including spin-orbit interaction. For the T-shaped geometry of I·CO2, we calculate the potentials using a fully polyatomic treatment and compare the results to the widely used pseudo-diatomic approximation. The latter becomes increasingly invalid at I-CO2 distances shorter than 4 Å. We calculate the potentials of linear I·SCO and I·OCS, and analyze the zero-order electronic structure of nonlinear I·OCS. We also discuss the validity of treating the spin-orbit interaction in I·CO2 and I·OCS as an atomic property of iodine and find this approximation justified at characteristic van der Waals distances.

AB - We investigate theoretically the electronic structure of I·CO2 and I·OCS van der Waals complexes including spin-orbit interaction. For the T-shaped geometry of I·CO2, we calculate the potentials using a fully polyatomic treatment and compare the results to the widely used pseudo-diatomic approximation. The latter becomes increasingly invalid at I-CO2 distances shorter than 4 Å. We calculate the potentials of linear I·SCO and I·OCS, and analyze the zero-order electronic structure of nonlinear I·OCS. We also discuss the validity of treating the spin-orbit interaction in I·CO2 and I·OCS as an atomic property of iodine and find this approximation justified at characteristic van der Waals distances.

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JF - Chemical Physics Letters

IS - 5-6

ER -

Spin-orbit coupling in I·CO₂ and I·OCS van der Waals complexes: Beyond the pseudo-diatomic approximation

Abstract

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