RPA(D) and HRPA(D): 2 new models for the calculation of linear response properties

Beskrivelse

In my presentation I will discuss the effect of weak molecular interactions on the two NMR parameters: the nuclear magnetic shielding and indirect nuclear spin-spin coupling constants. I will first discuss the performance of density functional theory in describing the hydrogen bonding effects on NMR shielding constants in the water dimer and a complex of formaldehyde with two water molecules [1] and on NMR indirect nuclear spin-spin coupling constants in the hydrogenfluorid dimer, water dimer and the ammonia-water complex [2]. In the second part I will discuss the changes in the NMR indirect nuclear spin-spin coupling constants of difluoroacetylene in complex with one or two hydrogenfluorid molecules [3]. Finally, I intend to discuss the NMR chemical shifts of noble gases in noble gas dimers [4] and complexes with fullerenes [5].

References:
[1] J. Kongsted, K. Aidas, K.V. Mikkelsen, S.P.A. Sauer, J. Chem. Theory Comput. 4, 267-277 (2008).
[2] S.P.A. Sauer, U. Benedikt, A.A. Auer, J. Kongsted (to be published).
[3] P.F. Provasi, M.C. Caputo, S.P.A. Sauer, I. Alkorta and J. Elguero, Comp. Theor. Chem. 998, 98 (2012).
[4] M. Jankowska, T. Kupka, L. Stobiński, R. Faber, E.G. Lacerda Jr, S.P.A. Sauer, J. Comp. Chem. 37, 395 (2016).
[5] M. Jankowska, T. Kupka, L. Stobinski, S.P.A. Sauer (to be published).

Periode	14 dec. 2018
Begivenhedstitel	Methods and Algorithms in Quantum Chemistry: Celebrating 50 years of Theoretical Chemistry in Aarhus
Begivenhedstype	Konference
Placering	Aarhus, DanmarkVis på kort
Grad af anerkendelse	International