Ab initio potential energy and dipole moment surfaces for CS2: Determination of molecular vibrational energies

Download
  1. Get@NRC: Ab initio potential energy and dipole moment surfaces for CS2: Determination of molecular vibrational energies (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1021/jp309651r
AuthorSearch for: ; Search for: ; Search for: ; Search for: ; Search for:
TypeArticle
Journal titleThe Journal of Physical Chemistry A
ISSN1089-5639
Volume117
Issue32
Pages69256931; # of pages: 7
SubjectAb initio potentials; Current potential; Dipole moment surfaces; Generic interfaces; Ground state potential; Low energy regions; Neural network method; Vibrational energies; Dipole moment; Neural networks; Potential energy; Potential energy surfaces; Quantum chemistry
AbstractThe ground state potential energy and dipole moment surfaces for CS 2 have been determined at the CASPT2/C:cc-pVTZ,S:aug-cc-pV(T+d)Z level of theory. The potential energy surface has been fit to a sum-of-products form using the neural network method with exponential neurons. A generic interface between neural network potential energy surface fitting and the Heidelberg MCTDH software package is demonstrated. The potential energy surface has also been fit using the potfit procedure in MCTDH. For fits to the low-energy regions of the potential, the neural network method requires fewer parameters than potfit to achieve high accuracy; global fits are comparable between the two methods. Using these potential energy surfaces, the vibrational energies have been computed for the four most abundant CS2 isotopomers. These results are compared to experimental and previous theoretical data. The current potential energy surfaces are shown to accurately reproduce the low-lying vibrational energies within a few wavenumbers. Hence, the potential energy and dipole moments surfaces will be useful for future study on the control of quantum dynamics in CS2. © 2012 American Chemical Society.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); National Institute for Nanotechnology (NINT-INNT)
Peer reviewedYes
NPARC number21269776
Export citationExport as RIS
Report a correctionReport a correction
Record identifier9f0c9597-7ce4-41d6-bbd9-d48da1e7acc4
Record created2013-12-13
Record modified2017-03-23
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)