What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

Thumbnail image of item number 1 in: 'What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?'.
Thumbnail image of item number 2 in: 'What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?'.
Thumbnail image of item number 3 in: 'What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?'.
Thumbnail image of item number 4 in: 'What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?'.
Showing 1-4 of 15 pages in this article.

PDF Version Also Available for Download.

Description

This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.

Physical Description

15 p.

Creation Information

Martin, Jan M. L. March 1, 2013.

Context

This article is part of the collection entitled: UNT Scholarly Works and was provided by the UNT College of Arts and Sciences to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 31 times. More information about this article can be viewed below.

Who

People and organizations associated with either the creation of this article or its content.

Author

Publisher

Provided By

UNT College of Arts and Sciences

The UNT College of Arts and Sciences educates students in traditional liberal arts, performing arts, sciences, professional, and technical academic programs. In addition to its departments, the college includes academic centers, institutes, programs, and offices providing diverse courses of study.

About | Browse this Partner

Contact Us

Corrections Questions

What

Descriptive information to help identify this article. Follow the links below to find similar items on the Digital Library.

Degree Information

Description

This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.

Physical Description

15 p.

Notes

Abstract: In earlier work [Gruzman, D.; Karton, A.; Martin, J. M. L. J. Phys. Chem. A 2009, 113, 11974], we showed that conformer energies in alkanes (and other systems) are highly dispersion-driven and that uncorrected DFT functionals fail badly at reproducing them, while simple empirical dispersion corrections tend to overcorrect. To gain greater insight into the nature of the phenomenon, we have mapped the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit. The data obtained have been decomposed by order of perturbation theory, excitation level, and same-spin vs opposite-spin character. A large number of approximate electronic structure methods have been considered, as well as several empirical dispersion corrections. Our chief conclusions are as follows: (a) the effect of dispersion is dominated by same-spin correlation (or triplet-pair correlation, from a different perspective); (b) singlet-pair correlation is important for the surface, but qualitatively very dissimilar to the dispersion component; (c) single and double excitations beyond third order are essentially unimportant for this surface; (d) connected triple excitations do play a role but are statistically very similar to the MP2 singlet-pair correlation; (e) the form of the damping function is crucial for good performance of empirical dispersion corrections; (f) at least in the lower-energy regions, SCS-MP2 and especially MP2.5 perform very well; (g) novel spin-component scaled double hybrid functionals such as DSD-PBEP86-D2 acquit themselves very well for this problem.

Source

  • Journal of Physical Chemistry A, 117(14), American Chemical Society, March 1, 2013, pp. 1-15

Language

Item Type

Identifier

Unique identifying numbers for this article in the Digital Library or other systems.

Publication Information

  • Publication Title: Journal of Physical Chemistry A
  • Volume: 117
  • Issue: 14
  • Page Start: 3118
  • Page End: 3132
  • Peer Reviewed: Yes

Collections

This article is part of the following collection of related materials.

UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.

About | Browse this Collection

What responsibilities do I have when using this article?

Digital Files

When

Dates and time periods associated with this article.

Submitted Date

  • February 8, 2013

Accepted Date

  • February 28, 2013

Creation Date

  • March 1, 2013

Added to The UNT Digital Library

  • Aug. 29, 2017, 9:38 a.m.

Description Last Updated

  • Dec. 11, 2023, 11:08 a.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 31
More Statistics

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

Thumbnail image of item number 1 in: 'What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?'.
Thumbnail image of item number 2 in: 'What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?'.
Thumbnail image of item number 3 in: 'What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?'.
Thumbnail image of item number 4 in: 'What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?'.

PDF Version Also Available for Download.

Citations, Rights, Re-Use

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Links for Robots

Helpful links in machine-readable formats.

Archival Resource Key (ARK)

International Image Interoperability Framework (IIIF)

Metadata Formats

Images

URLs

Stats

Martin, Jan M. L. What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?, article, March 1, 2013; Washington, DC. (https://digital.library.unt.edu/ark:/67531/metadc991006/: accessed January 16, 2025), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

Back to Top of Screen