Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates.
TLDR
In this paper, a recently developed model chemistry (jun-cheap) has been modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes.Abstract:
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes. Benchmarks with different sets of state-of-the-art energy barriers spanning a wide range of values show that, in the absence of strong multireference contributions, the proposed model outperforms the most well-known model chemistries, reaching a subchemical accuracy without any empirical parameter and with affordable computer times. Some test cases show that geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used in the framework of the master equation approach based on the ab initio transition-state theory for obtaining accurate reaction rates.read more
Citations
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Andrew M. Teale,Trygve Helgaker,Andreas Savin,Carlo Adamo,Bálint Aradi,Alexei V. Arbuznikov,Paul W. Ayers,Evert Jan Baerends,Vincenzo Barone,Patrizia Calaminici,Eric Cancès,Emily A. Carter,Pratim Kumar Chattaraj,Henry Chermette,Ilaria Ciofini,T. Daniel Crawford,Frank De Proft,John Francis Dobson,Claudia Draxl,Thomas Frauenheim,Emmanuel Fromager,Patricio Fuentealba,Laura Gagliardi,Giulia Galli,Jiali Gao,Paul Geerlings,Nikitas I. Gidopoulos,Peter Gill,Paola Gori-Giorgi,Andreas Görling,Tim Gould,Stefan Grimme,Oleg V. Gritsenko,Hans Jørgen Aa. Jensen,Erin R. Johnson,Robert O. Jones,Martin Kaupp,Andreas M. Köster,Leeor Kronik,Anna I. Krylov,Simen Kvaal,Andre Laestadius,Mel Levy,Mathieu Lewin,Shubin Liu,Pierre-François Loos,Neepa T. Maitra,Frank Neese,John P. Perdew,Katarzyna Pernal,Pascal Pernot,Piotr Piecuch,Elisa Rebolini,Lucia Reining,Pina Romaniello,Adrienn Ruzsinszky,Dennis R. Salahub,Matthias Scheffler,Peter Schwerdtfeger,Viktor N. Staroverov,Jianwei Sun,Erik I. Tellgren,David J. Tozer,S. B. Trickey,Carsten A. Ullrich,Alberto Vela,Giovanni Vignale,Tomasz Wesołowski,Xin Xu,Weitao Yang +69 more
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Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection
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Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran-Formaldehyde Complex.
Xiaolong Li,Lorenzo Spada,Silvia Alessandrini,Yang Zheng,Kevin G. Lengsfeld,Jens-Uwe Grabow,Gang Feng,Cristina Puzzarini,Vincenzo Barone +8 more
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