Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra: An inversion method applied to CO2

Hubert Romanowski, Mark A Ratner, R. B. Gerber

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Abstract

An inversion procedure for obtaining a local stretching/bending three-mode potential for the CO2 molecule is outlined, and a FORTRAN program for implementing this procedure is presented. The technique is a general one, and should be applicable to any small molecule for which adequate vibration/rotation spectroscopic data are available. The potential surface is obtained in two steps: first, an approximate surface is obtained using the vibrational self-consistent-field scheme to generalize the semiclassical Rydberg-Klein-Rees inversion: this surface is based on approximate inversion method and is unique. Next, a perturbative approach is defined, to obtain an improved surface. While this produces a surface of high accuracy, it is a fitting, rather than an inversion, and may not produce a unique surface. Comments are offered on extension and application of this SCF-based inversion scheme.

Original languageEnglish
Pages (from-to)161-171
Number of pages11
JournalComputer Physics Communications
Volume51
Issue number1-2
DOIs
Publication statusPublished - 1988

Fingerprint

Potential energy surfaces
potential energy
inversions
vibration
self consistent fields
Molecules
Surface potential
FORTRAN
Stretching
molecules

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra : An inversion method applied to CO2. / Romanowski, Hubert; Ratner, Mark A; Gerber, R. B.

In: Computer Physics Communications, Vol. 51, No. 1-2, 1988, p. 161-171.

Research output: Contribution to journalArticle

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