Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X=C, Si, Ge, and Sn)

Sheela Kirpekar*, Hans Jørgen Aagaard Jensen, Jens Oddershede

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Resumé

Using the quadratic response function at the ab initio SCF level of approximation we have calculated the relativistic corrections from the spin-orbit Hamiltonian, HSO, to the indirect nuclear spin-spin coupling constants of XH4 (X = C, Si, Ge, and Sn). We find that the spin-orbit contributions to JX-H are small, amounting only to about 1% for JSn-H. For the geminal H-H coupling constants the relativistic corrections are numerically smaller than for JH-H, but in some cases relatively larger compared to the actual magnitude of JH-H. We also investigate the use of an effective one-electron spin-orbit Hamiltonian rather than the full HSO in the calculation of these corrections.

OriginalsprogEngelsk
TidsskriftTheoretical Chemistry Accounts
Vol/bind95
Udgave nummer1-2
Sider (fra-til)35-47
Antal sider13
ISSN1432-881X
StatusUdgivet - 1997

Fingeraftryk

spin-spin coupling
nuclear spin
Hamiltonians
Orbits
orbits
electron spin
self consistent fields
Electrons
approximation

Citer dette

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title = "Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X=C, Si, Ge, and Sn)",
abstract = "Using the quadratic response function at the ab initio SCF level of approximation we have calculated the relativistic corrections from the spin-orbit Hamiltonian, HSO, to the indirect nuclear spin-spin coupling constants of XH4 (X = C, Si, Ge, and Sn). We find that the spin-orbit contributions to JX-H are small, amounting only to about 1{\%} for JSn-H. For the geminal H-H coupling constants the relativistic corrections are numerically smaller than for JH-H, but in some cases relatively larger compared to the actual magnitude of JH-H. We also investigate the use of an effective one-electron spin-orbit Hamiltonian rather than the full HSO in the calculation of these corrections.",
keywords = "Indirect nuclear spin-spin coupling constants, Spin-orbit corrections",
author = "Sheela Kirpekar and Jensen, {Hans J{\o}rgen Aagaard} and Jens Oddershede",
year = "1997",
language = "English",
volume = "95",
pages = "35--47",
journal = "Theoretical Chemistry Accounts",
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Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X=C, Si, Ge, and Sn). / Kirpekar, Sheela; Jensen, Hans Jørgen Aagaard; Oddershede, Jens.

I: Theoretical Chemistry Accounts, Bind 95, Nr. 1-2, 1997, s. 35-47.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X=C, Si, Ge, and Sn)

AU - Kirpekar, Sheela

AU - Jensen, Hans Jørgen Aagaard

AU - Oddershede, Jens

PY - 1997

Y1 - 1997

N2 - Using the quadratic response function at the ab initio SCF level of approximation we have calculated the relativistic corrections from the spin-orbit Hamiltonian, HSO, to the indirect nuclear spin-spin coupling constants of XH4 (X = C, Si, Ge, and Sn). We find that the spin-orbit contributions to JX-H are small, amounting only to about 1% for JSn-H. For the geminal H-H coupling constants the relativistic corrections are numerically smaller than for JH-H, but in some cases relatively larger compared to the actual magnitude of JH-H. We also investigate the use of an effective one-electron spin-orbit Hamiltonian rather than the full HSO in the calculation of these corrections.

AB - Using the quadratic response function at the ab initio SCF level of approximation we have calculated the relativistic corrections from the spin-orbit Hamiltonian, HSO, to the indirect nuclear spin-spin coupling constants of XH4 (X = C, Si, Ge, and Sn). We find that the spin-orbit contributions to JX-H are small, amounting only to about 1% for JSn-H. For the geminal H-H coupling constants the relativistic corrections are numerically smaller than for JH-H, but in some cases relatively larger compared to the actual magnitude of JH-H. We also investigate the use of an effective one-electron spin-orbit Hamiltonian rather than the full HSO in the calculation of these corrections.

KW - Indirect nuclear spin-spin coupling constants

KW - Spin-orbit corrections

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M3 - Journal article

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JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

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