Description
The theory and calculation of vibrational corrections to ground state molecular properties of molecules will be discussed [1]. The importance of these corrections will be illustrated with examples for isotope effects and the temperature dependence of NMR indirect nuclear spin-spin coupling constants [2,3,4,5,6]. The level of theory in the electronic structure theory calculations will be discussed and illustrated with recent calculations of NMR spin-spin coupling constants at the CCSD level [6,7,8]. Finally preliminary results for vibrational corrections to ESR hyperfine coupling constants will be presented [8,9].[1] R. Faber, J. Kaminsky, S. P. A. Sauer, Rovibrational and temperature effects in theoretical studies of NMR parameters in K. Jackowski and M. Jaszuński eds.,Gas Phase NMR, Royal Society of Chemistry (2016), Chapter 7, pp. 218-266
[2] R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, J. Oddershede, The calculation and analysis of isotope effects on the nuclear spin-spin coupling constants of methane at various temperatures, Mol. Phys. 92, 77-88 (1997)
[3] R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, J. Oddershede, Calculated spin-spin coupling surfaces in the water molecule; prediction and analysis of J(O,H), J(O,D) and J(H,D) in water isotopomeres, Mol. Phys. 94, 851-862 (1998)
[4] R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, S. P. A. Sauer, Nuclear spin-spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C,H), 1J(C,C),2J(C,H) and 3J(H,H), J. Chem. Phys. 112, 3735-3746 (2000)
[5] A. Yachmenev, S. N. Yurchenko, I. Paidarová, P. Jensen, W. Thiel, S. P. A. Sauer, Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode, J. Chem. Phys. 132, 114305 (2010)
[6] R. Faber and S. P. A. Sauer, On the Discrepancy between Theory and Experiment for the F-F spin-spin Coupling Constant of Difluoroethyne, Phys. Chem. Chem. Phys. 14, 16440-16447 (2012)
[6] R. Faber, S. P. A. Sauer, SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons, AIP Conf. Proc. 1702, 090035 (2015)
[7] P. A. Aggelund, M. J. Dahlin, Y. Theibich, L. I. Ø. Kristensen, S. P. A. Sauer (to be published)
[8] P. A. Aggelund, Master Thesis, University of Copenhagen, 2018
[9] R. Nielsen, Master Thesis, University of Copenhagen, 2017
| Period | 25 Sept 2018 |
|---|---|
| Event title | Intra- and inter-molecular (atomic) interactions: (a MOLIM Working Group 1 meeting) |
| Event type | Conference |
| Location | Copenhagen, DenmarkShow on map |
| Degree of Recognition | International |