DOI: 10.1063/1.464445. Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism

Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism

10.1063/1.464445

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Multiconfigurational self-consistent-field (MCSCF) theory is presented for the gauge-origin independent calculation of vibrational circular dichroism. Origin independence is attained by the use of London atomic orbitals (LAO). MCSCF calculations on ammonia and its isotopomer NHDT demonstrate that atomic axial tensors and vibrational rotational strengths converge fast with the size of the basis set when LAOs are used. The correlation effects are significant both for the atomic tensors and the vibrational rotational strengths even for the single configuration dominated NHDT molecule.

Authors 5

Keld L. Bak (first)
Poul Jo/rgensen (additional)
Trygve Helgaker (additional)
Kenneth Ruud (additional)
Hans Jo/rgen Aa. Jensen (additional)

References 39 Referenced 186

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	2 years, 1 month ago (July 27, 2023, 1:49 a.m.)
Indexed	1 week, 3 days ago (Aug. 27, 2025, 11:36 a.m.)
Issued	32 years, 3 months ago (June 1, 1993)
Published	32 years, 3 months ago (June 1, 1993)
Published Print	32 years, 3 months ago (June 1, 1993)

Funders 0

None

BibTeX

@article{Bak_1993, title={Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.464445}, DOI={10.1063/1.464445}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bak, Keld L. and Jo/rgensen, Poul and Helgaker, Trygve and Ruud, Kenneth and Jensen, Hans Jo/rgen Aa.}, year={1993}, month=jun, pages={8873–8887} }

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