%0 Journal Article %1 ISI:000287741100001 %A Sielk, Jan %A Von Horsten, H. Frank %A Hartke, Bernd %A Rauhut, Guntram %D 2011 %J Chem. Phys. %K expansion,Potential theoretische stuttgart surface,Quantum-mechanical chemie energy from:alexanderdenzel dynamics rauhut wavepacket calculations,Many-coordinate Ab-initio theochem %N 1-3 %P 1–8 %R 10.1016/j.chemphys.2010.06.018 %T Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications %U http://dx.doi.org/10.1016/j.chemphys.2010.06.018 %V 380 %X A multi-coordinate expansion of potential energy surfaces has been used to perform quantum dynamical calculations for reactions showing double-minimum potentials. Starting from the transition state, a fully automated algorithm for exploring the multi-dimensional potential energy surface represented by arbitrary internal or normal coordinates allows for an accurate description of the relevant regions for vibrational dynamics calculations. An interface to our multi-purpose quantum-dynamics program MrPropa enables routine calculations for simple chemical reactions. Illustrative calculations involving potential energy surfaces obtained from explicitly-correlated coupled-cluster calculations, CCSD(T)-F12a, are provided for the tunneling splittings in the isotopologues of hydrogen peroxide and for reaction dynamics based on the enantiomeric inversion of PHDCl. © 2010 Elsevier B.V. All rights reserved. %@ 03010104

@article{ISI:000287741100001, abstract = {A multi-coordinate expansion of potential energy surfaces has been used to perform quantum dynamical calculations for reactions showing double-minimum potentials. Starting from the transition state, a fully automated algorithm for exploring the multi-dimensional potential energy surface represented by arbitrary internal or normal coordinates allows for an accurate description of the relevant regions for vibrational dynamics calculations. An interface to our multi-purpose quantum-dynamics program MrPropa enables routine calculations for simple chemical reactions. Illustrative calculations involving potential energy surfaces obtained from explicitly-correlated coupled-cluster calculations, CCSD(T)-F12a, are provided for the tunneling splittings in the isotopologues of hydrogen peroxide and for reaction dynamics based on the enantiomeric inversion of PHDCl. {\textcopyright} 2010 Elsevier B.V. All rights reserved.}, added-at = {2019-02-15T17:47:57.000+0100}, author = {Sielk, Jan and {Von Horsten}, H. Frank and Hartke, Bernd and Rauhut, Guntram}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2db06ff2eb2c18004fa10c25125c46d7a/theochem}, doi = {10.1016/j.chemphys.2010.06.018}, interhash = {beeb6ac3609462ded24522636631caa6}, intrahash = {db06ff2eb2c18004fa10c25125c46d7a}, isbn = {03010104}, issn = {03010104}, journal = {Chem. Phys.}, keywords = {expansion,Potential theoretische stuttgart surface,Quantum-mechanical chemie energy from:alexanderdenzel dynamics rauhut wavepacket calculations,Many-coordinate Ab-initio theochem}, month = feb, number = {1-3}, pages = {1–8}, timestamp = {2019-02-15T16:47:57.000+0100}, title = {{Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications}}, url = {http://dx.doi.org/10.1016/j.chemphys.2010.06.018}, volume = 380, year = 2011 }