University of Illinois Urbana-Champaign

Full Dimensional Vibrational Calculations For Methane Using An Accurate New Ab Initio Based Potential Energy Surface

Majumder, Moumita

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FC11_Abstract.pdf
FC11_Abstract.txt
FC11_Presentation.pptx

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https://hdl.handle.net/2142/50957

Description

Title
Full Dimensional Vibrational Calculations For Methane Using An Accurate New Ab Initio Based Potential Energy Surface
Author(s)
Majumder, Moumita
Contributor(s)
  • Manzhos, Sergei
  • Guo, Hua
  • Li, Jun
  • Carrington, Tucker
  • Wang, Xiao-Gang
  • Dawes, Richard
Issue Date
2014-06-20
Keyword(s)
Theory and Computation
Date of Ingest
  • 2014-09-17T16:55:37Z
  • 2015-04-14T18:38:01Z
Abstract
New potential energy surfaces for methane were constructed, represented as analytic fits to about 100,000 individual high-level ab initio data. Explicitly-correlated multireference data (MRCI-F12(AE)/CVQZ-F12) were computed using Molpro [1] and fit using multiple strategies. Fits with small to negligible errors were obtained using adaptations of the permutation-invariant-polynomials (PIP) approach [2,3] based on neural-networks (PIP-NN) [4,5] and the interpolative moving least squares (IMLS) fitting method [6] (PIP-IMLS). The PESs were used in full-dimensional vibrational calculations with an exact kinetic energy operator by representing the Hamiltonian in a basis of products of contracted bend and stretch functions and using a symmetry adapted Lanczos method to obtain eigenvalues and eigenvectors. Very close agreement with experiment was produced from the purely ab initio PESs. References 1- H.-J. Werner, P. J. Knowles, G. Knizia, 2012.1 ed. 2012, MOLPRO, a package of ab initio programs. see http://www.molpro.net. 2- Z. Xie and J. M. Bowman, J. Chem. Theory Comput 6, 26, 2010. 3- B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577, 2009. 4- J. Li, B. Jiang and Hua Guo, J. Chem. Phys. 139, 204103 (2013). 5- S Manzhos, X Wang, R Dawes and T Carrington, JPC A 110, 5295 (2006). 6- R. Dawes, X-G Wang, A.W. Jasper and T. Carrington Jr., J. Chem. Phys. 133, 134304 (2010).
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/50957
DOI
https://doi.org/10.15278/isms.2014.FC11
Copyright and License Information
Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY