Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals

Keld L. Bak*, Poul Jørgensen, Trygve Helgaker, Kenneth Ruud, Hans Jørgen Aagaard Jensen

*Kontaktforfatter for dette arbejde

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Resumé

Hartree-Fock calculations of atomic axial tensors (AATs) and atomic polar tensors (APTs) are presented for HF, H2O, NH3, CH 4, cyclopropane, carbodiimide, allene, and oxirane. London atomic orbitals are used for the axial tensors. The basis set convergence of the London AATs is found to be considerably faster than for the distributed origins (DO) approach. Indeed, the convergence of the London axial tensors is comparable to that of the polar tensors, indicating that the differential intensities of vibrational circular dichroism can be calculated as accurately as the total intensities of infrared spectroscopy. Dipole and rotational strengths are reported for NHDT, trans-cyclopropane-1,2-d2, carbodiimide, allene-1,3-d2, and trans-oxirane-2,3-d2.

OriginalsprogEngelsk
TidsskriftThe Journal of Chemical Physics
Vol/bind100
Udgave nummer9
Sider (fra-til)6620-6627
Antal sider8
ISSN0021-9606
DOI
StatusUdgivet - 1. jan. 1994

Fingeraftryk

Tensors
self consistent fields
tensors
orbitals
Carbodiimides
Ethylene Oxide
cyclopropane
dichroism
Infrared spectroscopy
infrared spectroscopy
methylidyne
dipoles
propadiene

Citer dette

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title = "Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals",
abstract = "Hartree-Fock calculations of atomic axial tensors (AATs) and atomic polar tensors (APTs) are presented for HF, H2O, NH3, CH 4, cyclopropane, carbodiimide, allene, and oxirane. London atomic orbitals are used for the axial tensors. The basis set convergence of the London AATs is found to be considerably faster than for the distributed origins (DO) approach. Indeed, the convergence of the London axial tensors is comparable to that of the polar tensors, indicating that the differential intensities of vibrational circular dichroism can be calculated as accurately as the total intensities of infrared spectroscopy. Dipole and rotational strengths are reported for NHDT, trans-cyclopropane-1,2-d2, carbodiimide, allene-1,3-d2, and trans-oxirane-2,3-d2.",
author = "Bak, {Keld L.} and Poul J{\o}rgensen and Trygve Helgaker and Kenneth Ruud and Jensen, {Hans J{\o}rgen Aagaard}",
year = "1994",
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Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals. / Bak, Keld L.; Jørgensen, Poul; Helgaker, Trygve; Ruud, Kenneth; Jensen, Hans Jørgen Aagaard.

I: The Journal of Chemical Physics, Bind 100, Nr. 9, 01.01.1994, s. 6620-6627.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals

AU - Bak, Keld L.

AU - Jørgensen, Poul

AU - Helgaker, Trygve

AU - Ruud, Kenneth

AU - Jensen, Hans Jørgen Aagaard

PY - 1994/1/1

Y1 - 1994/1/1

N2 - Hartree-Fock calculations of atomic axial tensors (AATs) and atomic polar tensors (APTs) are presented for HF, H2O, NH3, CH 4, cyclopropane, carbodiimide, allene, and oxirane. London atomic orbitals are used for the axial tensors. The basis set convergence of the London AATs is found to be considerably faster than for the distributed origins (DO) approach. Indeed, the convergence of the London axial tensors is comparable to that of the polar tensors, indicating that the differential intensities of vibrational circular dichroism can be calculated as accurately as the total intensities of infrared spectroscopy. Dipole and rotational strengths are reported for NHDT, trans-cyclopropane-1,2-d2, carbodiimide, allene-1,3-d2, and trans-oxirane-2,3-d2.

AB - Hartree-Fock calculations of atomic axial tensors (AATs) and atomic polar tensors (APTs) are presented for HF, H2O, NH3, CH 4, cyclopropane, carbodiimide, allene, and oxirane. London atomic orbitals are used for the axial tensors. The basis set convergence of the London AATs is found to be considerably faster than for the distributed origins (DO) approach. Indeed, the convergence of the London axial tensors is comparable to that of the polar tensors, indicating that the differential intensities of vibrational circular dichroism can be calculated as accurately as the total intensities of infrared spectroscopy. Dipole and rotational strengths are reported for NHDT, trans-cyclopropane-1,2-d2, carbodiimide, allene-1,3-d2, and trans-oxirane-2,3-d2.

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JF - The Journal of Chemical Physics

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