English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  A global potential energy surface and dipole moment surface for silane

Owens, A., Yurchenko, S. N., Yachmenev, A., & Thiel, W. (2015). A global potential energy surface and dipole moment surface for silane. The Journal of Chemical Physics, 143: 244317. doi:10.1063/1.4938563.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Owens, Alec1, 2, Author              
Yurchenko, Sergei N.2, Author
Yachmenev, Andrey2, Author
Thiel, Walter1, Author              
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, United Kingdom, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: A new nine-dimensional potential energy surface (PES) and dipole momentsurface (DMS) for silane have been generated using high-level ab initio theory. The PES, CBS-F12HL, reproduces all four fundamental term values for 28SiH4 with sub-wavenumber accuracy, resulting in an overall root-mean-square error of 0.63 cm−1. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit, and incorporates a range of higher-level additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, and scalar relativistic effects. Systematic errors in computed intra-band rotational energy levels are reduced by empirically refining the equilibrium geometry. The resultant Si–H bond length is in excellent agreement with previous experimental and theoretical values. Vibrational transition moments, absolute line intensities of the ν3 band, and the infrared spectrum for 28SiH4 including states up to J = 20 and vibrational band origins up to 5000 cm−1 are calculated and compared with available experimental results. The DMS tends to marginally overestimate the strength of line intensities. Despite this, band shape and structure across the spectrum are well reproduced and show good agreement with experiment. We thus recommend the PES and DMS for future use.

Details

show
hide
Language(s): eng - English
 Dates: 2015-10-192015-12-112015-12-302015
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4938563
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 143 Sequence Number: 244317 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226