## Files in this item

FilesDescriptionFormat

application/pdf

RC03_Presentation.pdf (4MB)
PresentationPDF

application/pdf

RC03_Abstract.pdf (17kB)
AbstractPDF

text/plain

RC03_Abstract.txt (1kB)
AbstractText file

## Description

 Title: Automatic Generation Of Analytic Equations For Vibrational And Rovibrational Constants From Fourth-order Vibrational Perturbation Theory Author(s): Matthews, Devin A. Contributor(s): Stanton, John F.; Gong, Justin Z Subject(s): Theory and Computation Abstract: The derivation of analytic expressions for vibrational and rovibrational constants, for example the anharmonicity constants $\chi_{ij}$ and the vibration-rotation interaction constants $\alpha^B_r$, from second-order vibrational perturbation theory (VPT2) can be accomplished with pen and paper and some practice. However, the corresponding quantities from fourth-order perturbation theory (VPT4) are considerably more complex, with the only known derivations by hand extensively using many layers of complicated intermediates and for rotational quantities requiring specialization to orthorhombic cases or the form of Watson's reduced Hamiltonian. We present an automatic computer program for generating these expressions with full generality based on the adaptation of an existing numerical program based on the sum-over-states representation of the energy to a computer algebra context. The measures taken to produce well-simplified and factored expressions in an efficient manner are discussed, as well as the framework for automatically checking the correctness of the generated equations. Issue Date: 2014-06-19 Publisher: International Symposium on Molecular Spectroscopy Citation Info: Matthews, D.A.; Stanton, J.F.; Gong, J.Z. AUTOMATIC GENERATION OF ANALYTIC EQUATIONS FOR VIBRATIONAL AND ROVIBRATIONAL CONSTANTS FROM FOURTH-ORDER VIBRATIONAL PERTURBATION THEORY. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RC03 Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/51100 DOI: 10.15278/isms.2014.RC03 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-09-172015-04-14
﻿