Development and validation of a parameter-free model chemistry for the computation of reliable reaction rates

Autor:	Barone, Vincenzo, Lupi, Jacopo, Salta, Zoi, Tasinato, Nicola
Rok vydání:	2021
Předmět:	Physics - Chemical Physics Physics - Computational Physics
Druh dokumentu:	Working Paper
Popis:	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 multi-reference contributions, the proposed model outperforms the most well-known model chemistries, reaching a sub-chemical 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 ab-initio transition state theory (AITSTME) for obtaining accurate reaction rates. Comment: JCTC
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2106.12999 Zobrazit plný text záznamu View this record from Arxiv