Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1117, Issue -, Pages 41-46Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2017.07.016
Keywords
Hydrogen bonds; Ab initio calculations; Intermolecular interaction; Electron density
Categories
Funding
- TUBITAK [215Z427]
Ask authors/readers for more resources
Molecular clusters of two acidic species, H2SO4 and HNO3, were investigated using ab initio methods to observe intermolecular interactions. Geometric optimizations were conducted at the MP2 level using aug-cc-pVDZ and aug-cc-pVTZ basis sets. Eleven different stable geometries were detected on the intermolecular potential energy surface. Two main theories, atoms in molecules (AIM) and non-covalent interactions (NCI), were used to analyze the nature of hydrogen bonds in the H2SO4 center dot center dot center dot HNO3 system. Theresults are discussed in terms of structural, energetic, spectroscopic and topological perspectives. (C) 2017 Elsevier B.V. All rights reserved.
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