Ab initio potential energy surface for IHI-b. Simulation of IHI- photodetachment spectra

George C. Schatz; Scott Florance; Timothy J. Lee; Charles W. Bauschlicher

doi:10.1016/0009-2614(93)90037-2

Ab initio potential energy surface for IHI^-b. Simulation of IHI^- photodetachment spectra

George C. Schatz^*, Scott Florance, Timothy J. Lee, Charles W. Bauschlicher

^*Corresponding author for this work

Chemistry

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

10 Scopus citations

Abstract

Ab initio calculations are used to develop a potential energy surface for the IHI^- molecule. Wavefunctions for some of the lowest vibrational states associated with this surface are then used to calculate transition state photodetachment spectra. The resulting spectra show small but important changes relative to those obtained previously with a harmonic force field. The spectra associated with IHI^- vibrationally excited states are significantly different from the ground state, revealing more details of the IHI transition state structure.

Original language	English (US)
Pages (from-to)	495-500
Number of pages	6
Journal	Chemical Physics Letters
Volume	202
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(93)90037-2
State	Published - Feb 5 1993

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/0009-2614(93)90037-2

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@article{9f0aa7fc9d8e47d1a7ae4ad2baedc39d,

title = "Ab initio potential energy surface for IHI-b. Simulation of IHI- photodetachment spectra",

abstract = "Ab initio calculations are used to develop a potential energy surface for the IHI- molecule. Wavefunctions for some of the lowest vibrational states associated with this surface are then used to calculate transition state photodetachment spectra. The resulting spectra show small but important changes relative to those obtained previously with a harmonic force field. The spectra associated with IHI- vibrationally excited states are significantly different from the ground state, revealing more details of the IHI transition state structure.",

author = "Schatz, {George C.} and Scott Florance and Lee, {Timothy J.} and Bauschlicher, {Charles W.}",

note = "Funding Information: GCS and SF were supported by NSF Grant CHE-9016490. The CCSD(T) calculations were performed at NASA Ames. The remaining calculations were done at the National Center for Supercomputing Applications (NCSA). We thank R. Mayrhofer, J.M. Bowman and B. Gazdy for providing IHI-vibrational energies which corrected our earlier values.",

year = "1993",

month = feb,

day = "5",

doi = "10.1016/0009-2614(93)90037-2",

language = "English (US)",

volume = "202",

pages = "495--500",

journal = "Chemical Physics Letters",

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number = "6",

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TY - JOUR

T1 - Ab initio potential energy surface for IHI-b. Simulation of IHI- photodetachment spectra

AU - Schatz, George C.

AU - Florance, Scott

AU - Lee, Timothy J.

AU - Bauschlicher, Charles W.

N1 - Funding Information: GCS and SF were supported by NSF Grant CHE-9016490. The CCSD(T) calculations were performed at NASA Ames. The remaining calculations were done at the National Center for Supercomputing Applications (NCSA). We thank R. Mayrhofer, J.M. Bowman and B. Gazdy for providing IHI-vibrational energies which corrected our earlier values.

PY - 1993/2/5

Y1 - 1993/2/5

N2 - Ab initio calculations are used to develop a potential energy surface for the IHI- molecule. Wavefunctions for some of the lowest vibrational states associated with this surface are then used to calculate transition state photodetachment spectra. The resulting spectra show small but important changes relative to those obtained previously with a harmonic force field. The spectra associated with IHI- vibrationally excited states are significantly different from the ground state, revealing more details of the IHI transition state structure.

AB - Ab initio calculations are used to develop a potential energy surface for the IHI- molecule. Wavefunctions for some of the lowest vibrational states associated with this surface are then used to calculate transition state photodetachment spectra. The resulting spectra show small but important changes relative to those obtained previously with a harmonic force field. The spectra associated with IHI- vibrationally excited states are significantly different from the ground state, revealing more details of the IHI transition state structure.

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U2 - 10.1016/0009-2614(93)90037-2

DO - 10.1016/0009-2614(93)90037-2

M3 - Article

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VL - 202

SP - 495

EP - 500

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 6

ER -

Ab initio potential energy surface for IHI^-b. Simulation of IHI^- photodetachment spectra

Abstract

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