DOI: 10.1063/1.1675302. Molecular Potential Functions Expressed in Cartesian Coordinates: Application to the Orbital Valency Force Field

Molecular Potential Functions Expressed in Cartesian Coordinates: Application to the Orbital Valency Force Field

10.1063/1.1675302

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Potential energy matrices are derived for molecules of the type XYn in terms of the Heath and Linnett orbital valency force field. Cartesian coordinates are used, and a simple calculation procedure is outlined that makes use of generally available computer subroutines for matrix diagonalization, etc. The method makes no use of symmetry coordinates, and is therefore particularly convenient for problems involving isotopic substitutions. Extension to larger molecules is suggested but not carried out in detail. The general method may be useful for other force field models, also.

Bibliography

Tyson, J., Claassen, H. H., & Kim, H. (1971). Molecular Potential Functions Expressed in Cartesian Coordinates: Application to the Orbital Valency Force Field. The Journal of Chemical Physics, 54(7), 3142â3156.

Authors 3

John Tyson (first)
Howard H. Claassen (additional)
Hyunyong Kim (additional)

References 9 Referenced 20

10.1063/1.1750363 / J. Chem. Phys. (1939)
10.1063/1.1750829 / J. Chem. Phys. (1941)
10.1039/TF9484400873 / Trans. Faraday Soc. (1948)
10.1039/tf9494500264 / Trans. Faraday Soc. (1949)
10.1016/0022-2852(68)90142-2 / J. Mol. Spectry. (1968)
{'key': '2024020907343302500_r4'}
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10.1063/1.1696297 / J. Chem. Phys. (1965)
10.1063/1.1742728 / J. Chem. Phys. (1956)

Dates

Type	When
Created	21 years, 7 months ago (Feb. 6, 2004, 3:15 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:10 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 7:59 p.m.)
Issued	54 years, 5 months ago (April 1, 1971)
Published	54 years, 5 months ago (April 1, 1971)
Published Print	54 years, 5 months ago (April 1, 1971)

Funders 0

None

BibTeX

@article{Tyson_1971, title={Molecular Potential Functions Expressed in Cartesian Coordinates: Application to the Orbital Valency Force Field}, volume={54}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1675302}, DOI={10.1063/1.1675302}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tyson, John and Claassen, Howard H. and Kim, Hyunyong}, year={1971}, month=apr, pages={3142–3156} }

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