Schröder, Benjamin

[["dc.bibliographiccitation.artnumber","111628"],["dc.bibliographiccitation.journal","Journal of Molecular Spectroscopy"],["dc.bibliographiccitation.volume","386"],["dc.contributor.author","Schröder, Benjamin"],["dc.contributor.author","Sebald, Peter"],["dc.date.accessioned","2022-07-01T07:35:51Z"],["dc.date.available","2022-07-01T07:35:51Z"],["dc.date.issued","2022"],["dc.identifier.doi","10.1016/j.jms.2022.111628"],["dc.identifier.pii","S0022285222000480"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/112276"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-581"],["dc.relation.issn","0022-2852"],["dc.rights.uri","https://www.elsevier.com/tdm/userlicense/1.0/"],["dc.title","Variational rovibrational calculations for tetra atomic linear molecules using Watson’s isomorphic Hamiltonian: II. The B11244 story retold"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","044307"],["dc.bibliographiccitation.issue","4"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","144"],["dc.contributor.author","Schroeder, Benjamin"],["dc.contributor.author","Sebald, Peter"],["dc.date.accessioned","2018-11-07T10:19:07Z"],["dc.date.available","2018-11-07T10:19:07Z"],["dc.date.issued","2016"],["dc.description.abstract","An accurate local (near-equilibrium) potential energy surface (PES) is reported for the C-3 molecule in its electronic ground state ((X) over tilde (1)Sigma(+)(g)). Special care has been taken in the convergence of the potential relative to high-order correlation effects, core-valence correlation, basis set size, and scalar relativity. Based on the aforementioned PES, several rovibrational states of all C-12 and C-13 substituted isotopologues have been investigated, and spectroscopic parameters based on term energies up to J = 30 have been calculated. Available experimental vibrational term energies are reproduced to better than 1 cm(-1) and rotational constants show relative errors of not more than 0.01%. The equilibrium bond length has been determined in a mixed experimental/theoretical approach to be 1.294 07(10) A in excellent agreement with the ab initio composite value of 1.293 97 A. Theoretical band intensities based on a newly developed electric dipole moment function also suggest that the infrared active (1,1(1),0) (0,0(0),0) combination band might be observable by high-resolution spectroscopy. (C) 2016 AIP Publishing LLC."],["dc.identifier.doi","10.1063/1.4940780"],["dc.identifier.isi","000369893100025"],["dc.identifier.pmid","26827217"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/41598"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Inst Physics"],["dc.relation.issn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.title","High-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C-3 molecule"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","014302"],["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","149"],["dc.contributor.author","Schröder, Benjamin"],["dc.contributor.author","Doney, Kirstin D."],["dc.contributor.author","Sebald, Peter"],["dc.contributor.author","Zhao, Dongfeng"],["dc.contributor.author","Linnartz, Harold"],["dc.date.accessioned","2020-12-10T18:12:40Z"],["dc.date.available","2020-12-10T18:12:40Z"],["dc.date.issued","2018"],["dc.identifier.doi","10.1063/1.5034092"],["dc.identifier.eissn","1089-7690"],["dc.identifier.issn","0021-9606"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/74457"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.title","Stretching our understanding of C 3 : Experimental and theoretical spectroscopy of highly excited nν 1 + mν 3 states ( n ≤ 7 and m ≤ 3)"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1914"],["dc.bibliographiccitation.issue","13-14"],["dc.bibliographiccitation.journal","Molecular Physics"],["dc.bibliographiccitation.lastpage","1923"],["dc.bibliographiccitation.volume","113"],["dc.contributor.author","Schroeder, Benjamin"],["dc.contributor.author","Weser, Oskar"],["dc.contributor.author","Sebald, Peter"],["dc.contributor.author","Botschwina, Peter"],["dc.date.accessioned","2018-11-07T09:54:33Z"],["dc.date.available","2018-11-07T09:54:33Z"],["dc.date.issued","2015"],["dc.description.abstract","An accurate near-equilibrium potential energy surface (PES) for CNC+ is constructed based on a high-level composite ab initio method. By combining explicitly correlated all-electron CCSD(T)-F12b with scalar relativistic effects and higher order correlation up to coupled cluster theory with singles, doubles, triples and quadruples (CCSDTQ) we achieve convergence in the wavenumbers of the fundamentals to ca. 1 cm(-1). Rovibrational energies are calculated in a variational approach and vibrational term energies and rotational constants are in excellent agreement with available experimental data. Accurate values for centrifugal distortion constants of CNC+ in different vibrational states are predicted. Especially the centrifugal distortion constants in the vibrational ground state of D-0 = 0.563 center dot 10(-6) cm(-1) and H-0 = 0.188 center dot 10(-10) cm(-1) should be superior to experimentally derived values. Reassignments of some experimentally observed transitions are suggested based on a comparison of experimental and calculated term differences. The bending part of the PES appears to be almost quartic and the band origin of the bending vibration is predicted at 94.2 cm(-1). Absolute line intensities are calculated for various transitions in CNC+. For the bending vibration, an intensity is predicted that is three orders of magnitude smaller than for the antisymmetric stretching vibration."],["dc.identifier.doi","10.1080/00268976.2015.1023753"],["dc.identifier.isi","000357933400043"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/36560"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Taylor & Francis Ltd"],["dc.relation.issn","1362-3028"],["dc.relation.issn","0026-8976"],["dc.title","Theoretical rovibrational spectroscopy beyond fc-CCSD(T): the cation CNC+"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1663"],["dc.bibliographiccitation.issue","10-12"],["dc.bibliographiccitation.journal","ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS"],["dc.bibliographiccitation.lastpage","1690"],["dc.bibliographiccitation.volume","229"],["dc.contributor.author","Schroeder, Benjamin"],["dc.contributor.author","Sebald, Peter"],["dc.contributor.author","Stein, Christopher J."],["dc.contributor.author","Weser, Oskar"],["dc.contributor.author","Botschwina, Peter"],["dc.date.accessioned","2018-11-07T10:02:45Z"],["dc.date.available","2018-11-07T10:02:45Z"],["dc.date.issued","2015"],["dc.description.abstract","The equilibrium structure and rovibrational energies of nitrous oxide (N2O) in its electronic ground state (X-1 Sigma(+)) are derived from a high-level ab initio potential energy function (PEF). This PEF is based on a composite approach with the basic contribution given by explicitly correlated coupled-cluster (CC) calculations. Smaller contributions include corrections due to inner-shell correlation, scalar-relativistic effects and higher-order correlation up to iterative pentuple excitations (CCSDTQP in CC nomenclature). The high importance of higher-order correlation in order to reach the desired accuracy led to the use of an extrapolation scheme to approximately account for the effect of hextuple and some pentuple excitations. A reasoning for the soundness of the method is given in this work. The results of the rovibrational calculations are compared to those of two multi-reference (MR) based composite PEFs, where the basic contribution is given by MR configuration interaction and MR average coupled-pair functional calculations. A highly accurate electric dipole moment function is also computed by the three composite methods in excellent agreement with the experimental values available. Subtle irregularities in the intensity pattern are reproduced in great detail and several kinds of resonances are analyzed without the need to empirically adjust our best ab initio PEF. The equilibrium bond lengths were determined by a mixed experimental/theoretical approach yielding R-e (NN) = 1.12695 (10) angstrom and R-e(NO) = 1.18539(5) angstrom."],["dc.identifier.doi","10.1515/zpch-2015-0622"],["dc.identifier.isi","000364609000011"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/38295"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Walter De Gruyter Gmbh"],["dc.relation.issn","0942-9352"],["dc.title","Challenging High-Level ab initio Rovibrational Spectroscopy: The Nitrous Oxide Molecule"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]