A Computational Strategy for the Theoretical Investigation of the Reactions Between Atomic Oxygen and Aromatic Compounds

被引：1

作者：

Rosi, Marzio ^{[1
,2
]}

Balucani, Nadia ^{[3
]}

Casavecchia, Piergiorgio ^{[2
,3
]}

Mancini, Luca ^{[3
]}

Pannacci, Giacomo ^{[3
]}

Vanuzzo, Gianmarco ^{[3
]}

机构：

[1] Univ Perugia, Dipartimento Ingn Civile & Ambientale, I-06125 Perugia, Italy

[2] Ist CNR Sci & Tecnol Chim Giulio Natta CNR SCITEC, I-06123 Perugia, Italy

[3] Univ Perugia, Dipartimento Chim Biol & Biotecnol, I-06123 Perugia, Italy

来源：

COMPUTATIONAL SCIENCE AND ITS APPLICATIONS-ICCSA 2024 WORKSHOPS, PT IV | 2024年 / 14818卷

关键词：

Computational chemistry; Density Functional; Theory methods; Coupled Clusted calculations; Complete basis set limit; Potential energy surface; MOLECULAR-ORBITAL METHODS; ELECTRON CORRELATION; SULFUR-DIOXIDE; BASIS-SET; OXIDATION; BEAM;

D O I：

10.1007/978-3-031-65273-8_5

中图分类号：

P1 [天文学];

学科分类号：

0704 ;

摘要：

The theoretical investigation of large aromatic compounds interacting with atomic oxygen is a computationally very challenging problem for the requirements in terms of computer time and scratch disk space. The use of very accurate methods like the CCSD(T) with very extended basis sets is unfeasible. It is necessary to use less expensive methods. In this article we consider a computational strategy able to provide reasonably accurate results with affordable computing costs.

引用

页码：71 / 83

页数：13

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