Publication

Strong enhancement of parity violation effects in chiral uranium compounds

Wormit, M., Olejniczak, M., Deppenmeier, A-L., Borschevsky, A., Saue, T. & Schwerdtfeger, P., 28-Aug-2014, In : PPCP : Physical Chemistry Chemical Physics. 16, 32, p. 17043-17051 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

APA

Wormit, M., Olejniczak, M., Deppenmeier, A-L., Borschevsky, A., Saue, T., & Schwerdtfeger, P. (2014). Strong enhancement of parity violation effects in chiral uranium compounds. PPCP : Physical Chemistry Chemical Physics, 16(32), 17043-17051. https://doi.org/10.1039/c4cp01904k

Author

Wormit, Michael ; Olejniczak, Malgorzata ; Deppenmeier, Anna-Lena ; Borschevsky, Anastasia ; Saue, Trond ; Schwerdtfeger, Peter. / Strong enhancement of parity violation effects in chiral uranium compounds. In: PPCP : Physical Chemistry Chemical Physics. 2014 ; Vol. 16, No. 32. pp. 17043-17051.

Harvard

Wormit, M, Olejniczak, M, Deppenmeier, A-L, Borschevsky, A, Saue, T & Schwerdtfeger, P 2014, 'Strong enhancement of parity violation effects in chiral uranium compounds', PPCP : Physical Chemistry Chemical Physics, vol. 16, no. 32, pp. 17043-17051. https://doi.org/10.1039/c4cp01904k

Standard

Strong enhancement of parity violation effects in chiral uranium compounds. / Wormit, Michael; Olejniczak, Malgorzata; Deppenmeier, Anna-Lena; Borschevsky, Anastasia; Saue, Trond; Schwerdtfeger, Peter.

In: PPCP : Physical Chemistry Chemical Physics, Vol. 16, No. 32, 28.08.2014, p. 17043-17051.

Research output: Contribution to journalArticleAcademicpeer-review

Vancouver

Wormit M, Olejniczak M, Deppenmeier A-L, Borschevsky A, Saue T, Schwerdtfeger P. Strong enhancement of parity violation effects in chiral uranium compounds. PPCP : Physical Chemistry Chemical Physics. 2014 Aug 28;16(32):17043-17051. https://doi.org/10.1039/c4cp01904k


BibTeX

@article{74c4318c2c97405c86454e2fc6d6e9a3,
title = "Strong enhancement of parity violation effects in chiral uranium compounds",
abstract = "The effects of parity violation (PV) on the vibrational transitions of chiral uranium compounds of the type N equivalent to UXYZ and N equivalent to UHXY (X, Y, Z = F, Cl, Br, I) are analysed by means of exact two-component relativistic (X2C) Hartree-Fock and density functional calculations using NUFCII and NUHFI as representative examples. The PV contributions to the vibrational transitions were found to be in the Hz range, larger than for any of the earlier proposed chiral molecules. Thus, these systems are very promising candidates for future experimental PV measurements. A detailed comparison of the N equivalent to UHFI and the N equivalent to WHFI homologues reveals that subtle electronic structure effects, rather than exclusively a simple Z(5) scaling law, are the cause of the strong enhancement in PV contributions of the chiral uranium molecules.",
keywords = "GAUSSIAN-BASIS SETS, CORRELATED MOLECULAR CALCULATIONS, WEAK NEUTRAL CURRENTS, ZETA BASIS-SETS, ENERGY DIFFERENCE, VIBRATIONAL-SPECTRUM, LASER SPECTROSCOPY, ATOMIC PHYSICS, TRIPLE-ZETA, RESOLUTION",
author = "Michael Wormit and Malgorzata Olejniczak and Anna-Lena Deppenmeier and Anastasia Borschevsky and Trond Saue and Peter Schwerdtfeger",
year = "2014",
month = "8",
day = "28",
doi = "10.1039/c4cp01904k",
language = "English",
volume = "16",
pages = "17043--17051",
journal = "PPCP : Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "ROYAL SOC CHEMISTRY",
number = "32",

}

RIS

TY - JOUR

T1 - Strong enhancement of parity violation effects in chiral uranium compounds

AU - Wormit, Michael

AU - Olejniczak, Malgorzata

AU - Deppenmeier, Anna-Lena

AU - Borschevsky, Anastasia

AU - Saue, Trond

AU - Schwerdtfeger, Peter

PY - 2014/8/28

Y1 - 2014/8/28

N2 - The effects of parity violation (PV) on the vibrational transitions of chiral uranium compounds of the type N equivalent to UXYZ and N equivalent to UHXY (X, Y, Z = F, Cl, Br, I) are analysed by means of exact two-component relativistic (X2C) Hartree-Fock and density functional calculations using NUFCII and NUHFI as representative examples. The PV contributions to the vibrational transitions were found to be in the Hz range, larger than for any of the earlier proposed chiral molecules. Thus, these systems are very promising candidates for future experimental PV measurements. A detailed comparison of the N equivalent to UHFI and the N equivalent to WHFI homologues reveals that subtle electronic structure effects, rather than exclusively a simple Z(5) scaling law, are the cause of the strong enhancement in PV contributions of the chiral uranium molecules.

AB - The effects of parity violation (PV) on the vibrational transitions of chiral uranium compounds of the type N equivalent to UXYZ and N equivalent to UHXY (X, Y, Z = F, Cl, Br, I) are analysed by means of exact two-component relativistic (X2C) Hartree-Fock and density functional calculations using NUFCII and NUHFI as representative examples. The PV contributions to the vibrational transitions were found to be in the Hz range, larger than for any of the earlier proposed chiral molecules. Thus, these systems are very promising candidates for future experimental PV measurements. A detailed comparison of the N equivalent to UHFI and the N equivalent to WHFI homologues reveals that subtle electronic structure effects, rather than exclusively a simple Z(5) scaling law, are the cause of the strong enhancement in PV contributions of the chiral uranium molecules.

KW - GAUSSIAN-BASIS SETS

KW - CORRELATED MOLECULAR CALCULATIONS

KW - WEAK NEUTRAL CURRENTS

KW - ZETA BASIS-SETS

KW - ENERGY DIFFERENCE

KW - VIBRATIONAL-SPECTRUM

KW - LASER SPECTROSCOPY

KW - ATOMIC PHYSICS

KW - TRIPLE-ZETA

KW - RESOLUTION

U2 - 10.1039/c4cp01904k

DO - 10.1039/c4cp01904k

M3 - Article

VL - 16

SP - 17043

EP - 17051

JO - PPCP : Physical Chemistry Chemical Physics

JF - PPCP : Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 32

ER -

ID: 28590449