TY - JOUR
T1 - Non-adiabatic effects in the H+3 spectrum
AU - Amaral, Paulo H.R.
AU - Stanke, Monika
AU - Adamowicz, Ludwik
AU - Diniz, Leonardo G.
AU - Mohallem, Jos R.
AU - Alijah, Alexander
N1 - Funding Information:
structure codes. L.G.D. developed the Mulliken-based reduced masses. J.R.M. and A.A. are PhD supervisors of P.H.R.A. A.A. drafted the manuscript and analysed, with P.H.R.A., the D3+ data. All authors read and approved the manuscript. Competing interests. We declare we have no competing interests. Funding. A.A. acknowledges support given by the COST MOLIM project (CM1405) and by the Programme National de Planétologie (PNP) of CNRS/INSU, co-funded by CNES. This work was also partially supported by funds from the Polish National Science Centre granted on the basis of Decision no. DEC-2013/10/E/ST4/00033. Support from the Brazilian agencies CNPq and FAPEMIG is also acknowledged. Acknowledgements. The authors thank the high-performance computer centres ROMEO of the University of Reims Champagne-Ardenne and CRIANN of the Region of Normandy for generous allowance of supercomputer time.
PY - 2019/9/23
Y1 - 2019/9/23
N2 - The effect of non-adiabatic coupling on the computed rovibrational energy levels amounts to about 2 cm-1 for H+3 and must be included in high-accuracy calculations. Different strategies to obtain the corresponding energy shifts are reviewed in the article. A promising way is to introduce effective vibrational reduced masses that depend on the nuclear configuration. A new empirical method that uses the stockholder atoms-in-molecules approach to this effect is presented and applied to H+3 . Furthermore, a highly accurate potential energy surface for the D+3 isotopologue, which includes relativistic and leading quantum electrodynamic terms, is constructed and used to analyse the observed rovibrational frequencies for this molecule. Accurate band origins are obtained that improve existing data. This article is part of a discussion meeting issue 'Advances in hydrogen molecular ions: H+3 , H+5 and beyond'.
AB - The effect of non-adiabatic coupling on the computed rovibrational energy levels amounts to about 2 cm-1 for H+3 and must be included in high-accuracy calculations. Different strategies to obtain the corresponding energy shifts are reviewed in the article. A promising way is to introduce effective vibrational reduced masses that depend on the nuclear configuration. A new empirical method that uses the stockholder atoms-in-molecules approach to this effect is presented and applied to H+3 . Furthermore, a highly accurate potential energy surface for the D+3 isotopologue, which includes relativistic and leading quantum electrodynamic terms, is constructed and used to analyse the observed rovibrational frequencies for this molecule. Accurate band origins are obtained that improve existing data. This article is part of a discussion meeting issue 'Advances in hydrogen molecular ions: H+3 , H+5 and beyond'.
KW - Ffective reduced mass
KW - Non-adiabatic effect
KW - Rovibrational states
KW - Theoretical high-resolution spectroscopy
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U2 - 10.1098/rsta.2018.0411
DO - 10.1098/rsta.2018.0411
M3 - Article
C2 - 31378173
AN - SCOPUS:85071187595
VL - 377
JO - Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
JF - Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
SN - 0962-8428
IS - 2154
M1 - 20180411
ER -