Zobrazeno 1 - 6 of 6 pro vyhledávání: '"Justin Z. Gong"'
1
Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results
Autor: P. Bryan Changala, Devin A. Matthews, John F. Stanton, Justin Z. Gong
Publikováno v: The Journal of chemical physics. 149(11)
A derivation of fourth-order vibrational perturbation theory (VPT4) based on the Watson Hamiltonian in dimensionless rectilinear normal coordinates is presented. Terms that are linear and cubic in the (nk + 12), with nk being the zeroth-order harmoni
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20278be964b2984d5c4aa6b2b1f2511d
https://pubmed.ncbi.nlm.nih.gov/30243279
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2
Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde
Autor: Magnus Ringholm, Wesley D. Allen, Kenneth Ruud, Jay Agarwal, Justin Z. Gong, Devin A. Matthews, John F. Stanton, Henry F. Schaefer, W. James Morgan
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::308a8b69f2aa993026605e872733f952
https://hdl.handle.net/10037/13667
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