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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
Subject(s):Theory and Computation
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 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).
Issue Date:2014-06-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Majumder, M.; Manzhos, S.; Guo, H.; Li, J.; Carrington, T.; Wang, X.; Dawes, R. FULL DIMENSIONAL VIBRATIONAL CALCULATIONS FOR METHANE USING AN ACCURATE NEW AB INITIO BASED POTENTIAL ENERGY SURFACE. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.FC11
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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