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Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals

Permanent lenke
https://hdl.handle.net/10037/12088
DOI
https://doi.org/10.1080/00268976.2016.1249979
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article.pdf (584.1Kb)
Accepted manuscript version (PDF)
Dato
2017
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Forfatter
Anelli, Marco; Ringholm, Magnus; Ruud, Kenneth
Sammendrag
We present the first gauge-origin independent calculations of the circular intensity difference (CID) in electric-field-induced second-harmonic generation (EFISHG), including all contributions up to the electric-quadrupole–magnetic-dipole level. A recursive, open-ended response theory framework in combination with the use of London atomic orbitals allows us to ensure gauge-origin independent results. We apply this approach to study EFISHG-CID in a collection of chiral amino acids. We demonstrate that diffuse polarising basis functions are critical in order to obtain accurate CIDs, and that a basis set of at least aug-cc-pVTZ quality is needed in order to obtain results close to the basis-set limit. The use of London orbitals does not lead to significantly faster basis set convergence, although the improved basis set convergence allows the aug-cc-pVDZ basis set to be used with some confidence for larger molecules.
Beskrivelse
Accepted manuscript version. Published version available in Molecular Physics, 115:1-2, 241-251
Forlag
Taylor & Francis
Sitering
Anelli, M., Ringholm, M., Ruud, K. (2016). Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals. Molecular Physics. 2017;115(1-2):241-251
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