Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 116, Issue 21, Pages 1513-1519Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.25202
Keywords
composite scheme; equilibrium structure; semiexperimental equilibrium geometry; quantum chemistry
Categories
Funding
- Italian MIUR
- University of Bologna
- COST CMTS-Action (MOLIM: MOLecules In Motion) [CM1405]
- COST CMTS-Action (Our Astro-Chemical History) [CM1401]
Ask authors/readers for more resources
Molecular structure is one of the most relevant concepts in chemistry. It plays a central role in determining molecular and spectroscopic properties: a mandatory prerequisite for a thorough understanding of the chemical and physical properties of molecules is in fact represented by the knowledge of their geometrical structures. While in some fields a qualitative description of the molecular structure might be sufficient, in many others, like for example spectroscopy, a quantitative, and accurate determination is mandatory. Nowadays, the most advanced computational methodologies allow reliable structural predictions able to fulfil the proper accuracy requirements. This contribution provides an overview on this topic, focusing on the computational strategies that permit accurate equilibrium structure determinations for systems ranging from small molecules to medium-sized building-blocks of biomolecules.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available