当前位置: X-MOL 学术Acc. Chem. Res. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Rovibrational Quantum Chemical Treatment of Inorganic and Organometallic Astrochemicals
Accounts of Chemical Research ( IF 16.4 ) Pub Date : 2020-12-24 , DOI: 10.1021/acs.accounts.0c00631
Ryan C. Fortenberry 1 , Nathan J. DeYonker 2
Affiliation  

Our two groups have both independently and collaboratively been pushing quantum-chemical techniques to produce highly accurate predictions of anharmonic vibrational frequencies and spectroscopic constants for molecules containing atoms outside of the typical upper p block. Methodologies employ composite approaches, relying on various levels of coupled cluster theory—most often at the singles, doubles, and perturbative triples level—and quartic force field constructions of the potential portion of the intramolecular Watson Hamiltonian. Such methods are known to perform well for organic species, and we have extended this to molecules containing atoms outside of this realm.

中文翻译:

无机和有机金属星形化学物质的振子量子化学处理

我们的两个小组已经独立和协作地推动了量子化学技术的发展,从而为包含在典型的上p嵌段之外的原子的分子提供了非谐振动频率和光谱常数的高精度预测。方法论采用复合方法,依赖于各种级别的耦合簇理论(通常在单,双和扰动三元组级别)以及分子内沃森·哈密顿量的潜在部分的四次力场构造。众所周知,这种方法对有机物种表现良好,我们已经将其扩展到包含该领域之外原子的分子。
更新日期:2021-01-19
down
wechat
bug