Cart
Article
Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation
Hi-Res PDFPurchase the full-text
- PDF/HTML,
figures/images,
references and tables,
(where available)
Abstract
The use of computational chemistry tools has become prevalent in a wide variety of research areas. Many researchers are using computational chemistry as an additional tool to explore and gain insight into the problems they are researching. As such it is important to educate future scientists in the capabilities and proper implementation of theoretical tools. In this article we explain a difficult aspect of computational chemistry: calculating accurate interaction energy by correcting for basis set superposition error and fragment relaxation. There are four fundamental methods to calculate an interaction energy using ab initio theory, two of which take into account basis set superposition error. Using the methanol–water complex as a model, we demonstrate how to calculate an interaction energy using these four different methods. Additionally, we perform a comparison of the interaction energies and examine the magnitude of basis set superposition error as a function of basis set size. Fragment relaxation will be discussed in relation to these methods and is an indication of the magnitude of the inductive forces for each monomer.
Keywords (Audience):
Graduate Education / ResearchKeywords (Domain):
Physical ChemistryKeywords (Feature):
Advanced Chemistry Classroom and LaboratoryKeywords (Pedagogy):
Computer-Based LearningKeywords (Subject):
Computational ChemistryCiting Articles
Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.
This article has been cited by 4 ACS Journal articles (4 most recent appear below).
Comparison of Hydrated Hydroperoxide Anion (HOO–)(H2O)n Clusters with Alkaline Hydrogen Peroxide (HOOH)(OH–)(H2O)n−1 Clusters, n = 1–8, 20: An ab Initio Study
David J. AnickThe Journal of Physical Chemistry A2011 Article ASAPComparison of Hydrated Hydroperoxide Anion (HOO–)(H2O)n Clusters with Alkaline Hydrogen Peroxide (HOOH)(OH–)(H2O)n−1 Clusters, n = 1–8, 20: An ab Initio Study
David J. AnickThe Journal of Physical Chemistry A2011 Article ASAPHydroperoxide anion (HOO–), the conjugate base of hydrogen peroxide (HOOH), has been relatively little studied despite the importance of HOOH in commercial processes, atmospheric science, and biology. The anion has been shown to exist as a stable species ...
Computational Investigation of Reactive to Nonreactive Capture of Carbon Dioxide by Oxygen-Containing Lewis Bases
Craig M. Teague, Sheng Dai, and De-en JiangThe Journal of Physical Chemistry A2010 114 (43), 11761-11767Computational Investigation of Reactive to Nonreactive Capture of Carbon Dioxide by Oxygen-Containing Lewis Bases
Craig M. Teague, Sheng Dai, and De-en JiangThe Journal of Physical Chemistry A2010 114 (43), 11761-11767Recent work has shown that room temperature ionic liquid systems reactively absorb CO2 and offer distinct advantages over current CO2 capture technologies. Here we computationally evaluated CO2 interaction energies with a series of oxygen-containing Lewis ...
Alkyl Radicals as Hydrogen Bond Acceptors: Computational Evidence
Steen HammerumJournal of the American Chemical Society2009 131 (24), 8627-8635Alkyl Radicals as Hydrogen Bond Acceptors: Computational Evidence
Steen HammerumJournal of the American Chemical Society2009 131 (24), 8627-8635Spectroscopic, energetic and structural information obtained by DFT and G3-type computational studies demonstrates that charged proton donors can form moderately strong hydrogen bonds to simple alkyl radicals. The presence of these bonds stabilizes the ...
Experimental and Theoretical Study of the OH Vibrational Spectra and Overtone Chemistry of Gas-Phase Vinylacetic Acid
Meghan E. Dunn, George C. Shields, Kaito Takahashi, Rex T. Skodje and Veronica VaidaThe Journal of Physical Chemistry A2008 112 (41), 10226-10235Experimental and Theoretical Study of the OH Vibrational Spectra and Overtone Chemistry of Gas-Phase Vinylacetic Acid
Meghan E. Dunn, George C. Shields, Kaito Takahashi, Rex T. Skodje and Veronica VaidaThe Journal of Physical Chemistry A2008 112 (41), 10226-10235In this study we present the gas-phase vibrational spectrum of vinylacetic acid with a focus on the ν = 1−5 vibrational states of the OH stretching transitions. Cross sections for ν = 1, 2, 4 and 5 of the OH stretching vibrational transitions are derived ...
Full Text HTMLTools
-
Add to Favorites
-
Download Citation
-
Email a Colleague -
Permalink
Order Reprints
Rights & Permissions
Citation Alerts
SciFinder Links
Explore by:
History
- Received: August 03, 2009
ACS
Network
Facebook
Tweet This
CiteULike
Newsvine
Digg This
Delicious
