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

doi:10.1016/0010-4655(88)90069-0

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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 language	English (US)
Pages (from-to)	161-171
Number of pages	11
Journal	Computer Physics Communications
Volume	51
Issue number	1-2
DOIs	https://doi.org/10.1016/0010-4655(88)90069-0
State	Published - 1988

Funding

We are grateful to the donors of the Petroleum Research Foundation, administered by the American Chemical Society, for support of this research. The Fritz Haber Center at the Hebrew University is supported by the Minerva Gesellschaft, Munich, Fed. Rep. Germany. We are very grateful to Rick Roth for his incisive comments, important insights and major contributions to this research.

ASJC Scopus subject areas

Hardware and Architecture
General Physics and Astronomy

Access to Document

10.1016/0010-4655(88)90069-0

Cite this

@article{6cdeeb56b48b4dfdb9f0bde5ca6583d6,

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

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.",

author = "Hubert Romanowski and Ratner, {Mark A.} and Gerber, {R. B.}",

note = "Funding Information: We are grateful to the donors of the Petroleum Research Foundation, administered by the American Chemical Society, for support of this research. The Fritz Haber Center at the Hebrew University is supported by the Minerva Gesellschaft, Munich, Fed. Rep. Germany. We are very grateful to Rick Roth for his incisive comments, important insights and major contributions to this research.",

year = "1988",

doi = "10.1016/0010-4655(88)90069-0",

language = "English (US)",

volume = "51",

pages = "161--171",

journal = "Computer Physics Communications",

issn = "0010-4655",

publisher = "Elsevier B.V.",

number = "1-2",

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TY - JOUR

T1 - Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra

T2 - An inversion method applied to CO2

AU - Romanowski, Hubert

AU - Ratner, Mark A.

AU - Gerber, R. B.

N1 - Funding Information: We are grateful to the donors of the Petroleum Research Foundation, administered by the American Chemical Society, for support of this research. The Fritz Haber Center at the Hebrew University is supported by the Minerva Gesellschaft, Munich, Fed. Rep. Germany. We are very grateful to Rick Roth for his incisive comments, important insights and major contributions to this research.

PY - 1988

Y1 - 1988

N2 - 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.

AB - 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.

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