Improved potential energy curves and dissociation energies for HF, DF and TF

Warren T. Zemke; William C. Stwalley; John A. Coxon; Photos G. Hajigeorgiou

doi:10.1016/0009-2614(91)85076-9

Improved potential energy curves and dissociation energies for HF, DF and TF

Warren T. Zemke
, William C. Stwalley
, John A. Coxon
, Photos G. Hajigeorgiou

Medical School

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

Abstract

We have constructed new hybrid potential energy curves for the ground states of HF, DF and TF based primarily on the experimentally based potentials of Coxon and Hajigeorgiou which include the isotopic dependence of the Born-Oppenheimer breakdown. For observed and unobserved quasibound states of HF and DF, we used these potentials and calculated quasibound energies and linewidths for various dissociation energies D_e. Based on a comparison of calculated and observed line positions and widths, we determined improved D_e values: for HF, D_e = 49362 ± 5 cm^-1 (D₀ = 47311 cm^-1); for DF, D_e = 49346 ± 8 cm^-1 (D₀ = 47856 cm^-1); for TF, D_e = 49341 ± 9 cm^-1 (D₀ = 48093 cm^-1.

Original language	English
Pages (from-to)	412-418
Number of pages	7
Journal	Chemical Physics Letters
Volume	177
Issue number	4-5
DOIs	https://doi.org/10.1016/0009-2614(91)85076-9
Publication status	Published - 1 Mar 1991

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title = "Improved potential energy curves and dissociation energies for HF, DF and TF",

abstract = "We have constructed new hybrid potential energy curves for the ground states of HF, DF and TF based primarily on the experimentally based potentials of Coxon and Hajigeorgiou which include the isotopic dependence of the Born-Oppenheimer breakdown. For observed and unobserved quasibound states of HF and DF, we used these potentials and calculated quasibound energies and linewidths for various dissociation energies De. Based on a comparison of calculated and observed line positions and widths, we determined improved De values: for HF, De = 49362 ± 5 cm-1 (D0 = 47311 cm-1); for DF, De = 49346 ± 8 cm-1 (D0 = 47856 cm-1); for TF, De = 49341 ± 9 cm-1 (D0 = 48093 cm-1.",

author = "Zemke, \{Warren T.\} and Stwalley, \{William C.\} and Coxon, \{John A.\} and Hajigeorgiou, \{Photos G.\}",

year = "1991",

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doi = "10.1016/0009-2614(91)85076-9",

language = "English",

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TY - JOUR

T1 - Improved potential energy curves and dissociation energies for HF, DF and TF

AU - Zemke, Warren T.

AU - Stwalley, William C.

AU - Coxon, John A.

AU - Hajigeorgiou, Photos G.

PY - 1991/3/1

Y1 - 1991/3/1

N2 - We have constructed new hybrid potential energy curves for the ground states of HF, DF and TF based primarily on the experimentally based potentials of Coxon and Hajigeorgiou which include the isotopic dependence of the Born-Oppenheimer breakdown. For observed and unobserved quasibound states of HF and DF, we used these potentials and calculated quasibound energies and linewidths for various dissociation energies De. Based on a comparison of calculated and observed line positions and widths, we determined improved De values: for HF, De = 49362 ± 5 cm-1 (D0 = 47311 cm-1); for DF, De = 49346 ± 8 cm-1 (D0 = 47856 cm-1); for TF, De = 49341 ± 9 cm-1 (D0 = 48093 cm-1.

AB - We have constructed new hybrid potential energy curves for the ground states of HF, DF and TF based primarily on the experimentally based potentials of Coxon and Hajigeorgiou which include the isotopic dependence of the Born-Oppenheimer breakdown. For observed and unobserved quasibound states of HF and DF, we used these potentials and calculated quasibound energies and linewidths for various dissociation energies De. Based on a comparison of calculated and observed line positions and widths, we determined improved De values: for HF, De = 49362 ± 5 cm-1 (D0 = 47311 cm-1); for DF, De = 49346 ± 8 cm-1 (D0 = 47856 cm-1); for TF, De = 49341 ± 9 cm-1 (D0 = 48093 cm-1.

UR - https://www.scopus.com/pages/publications/0000825495

U2 - 10.1016/0009-2614(91)85076-9

DO - 10.1016/0009-2614(91)85076-9

M3 - Article

AN - SCOPUS:0000825495

SN - 0009-2614

VL - 177

SP - 412

EP - 418

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-5

ER -

Improved potential energy curves and dissociation energies for HF, DF and TF

Abstract

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