Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH- and GeH-

D. E. Woon; Donald R. Beck

doi:10.1016/S0009-2614(01)01028-4

Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH^- and GeH^-

D. E. Woon, Donald R. Beck

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

Abstract

Ab initio benchmark calculations are reported for the diatomic hydrides of Al, Si, Ga, and Ge and their negative ions using correlation consistent basis sets and several correlated methods. Adiabatic electron affinities for the 0-0 transition were found to be 0.193, 1.256, 0.131, and 1.251 eV for AlH, SiH, GaH, and GeH, respectively, at the RCCSD(T)/aug-cc-pVQZ level of theory. Excitation energies (T₀) of the a¹Δ and b¹Σ⁺ bound excited states were found to be 0.560 and 1.017 eV for SiH^- and 0.595 and 1.026 eV for GeH^- at the MRCI+Q/aug-cc-pVQZ level. Selected spectroscopic constants are reported for the eight negative ion states.

Original language	English (US)
Pages (from-to)	255-260
Number of pages	6
Journal	Chemical Physics Letters
Volume	347
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(01)01028-4
State	Published - Oct 19 2001
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(01)01028-4

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@article{12a232c39aa7462b84a99be7019e2bc5,

title = "Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH- and GeH-",

abstract = "Ab initio benchmark calculations are reported for the diatomic hydrides of Al, Si, Ga, and Ge and their negative ions using correlation consistent basis sets and several correlated methods. Adiabatic electron affinities for the 0-0 transition were found to be 0.193, 1.256, 0.131, and 1.251 eV for AlH, SiH, GaH, and GeH, respectively, at the RCCSD(T)/aug-cc-pVQZ level of theory. Excitation energies (T0) of the a1Δ and b1Σ+ bound excited states were found to be 0.560 and 1.017 eV for SiH- and 0.595 and 1.026 eV for GeH- at the MRCI+Q/aug-cc-pVQZ level. Selected spectroscopic constants are reported for the eight negative ion states.",

author = "Woon, {D. E.} and Beck, {Donald R.}",

note = "Funding Information: The authors gratefully acknowledge funding provided by NASA – Ames Research Center Grant NAG 2-1161 (DEW) and by the National Science Foundation, Grant No. 96-05213 (DRB). D.E.W. acknowledges helpful conversations with Dr. Angela K. Wilson of the University of North Texas as well as Dr. Kirk A. Peterson of Washington State University, Tri-Cities and Pacific Northwest National Laboratory.",

year = "2001",

month = oct,

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doi = "10.1016/S0009-2614(01)01028-4",

language = "English (US)",

volume = "347",

pages = "255--260",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

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AU - Woon, D. E.

AU - Beck, Donald R.

N1 - Funding Information: The authors gratefully acknowledge funding provided by NASA – Ames Research Center Grant NAG 2-1161 (DEW) and by the National Science Foundation, Grant No. 96-05213 (DRB). D.E.W. acknowledges helpful conversations with Dr. Angela K. Wilson of the University of North Texas as well as Dr. Kirk A. Peterson of Washington State University, Tri-Cities and Pacific Northwest National Laboratory.

PY - 2001/10/19

Y1 - 2001/10/19

N2 - Ab initio benchmark calculations are reported for the diatomic hydrides of Al, Si, Ga, and Ge and their negative ions using correlation consistent basis sets and several correlated methods. Adiabatic electron affinities for the 0-0 transition were found to be 0.193, 1.256, 0.131, and 1.251 eV for AlH, SiH, GaH, and GeH, respectively, at the RCCSD(T)/aug-cc-pVQZ level of theory. Excitation energies (T0) of the a1Δ and b1Σ+ bound excited states were found to be 0.560 and 1.017 eV for SiH- and 0.595 and 1.026 eV for GeH- at the MRCI+Q/aug-cc-pVQZ level. Selected spectroscopic constants are reported for the eight negative ion states.

AB - Ab initio benchmark calculations are reported for the diatomic hydrides of Al, Si, Ga, and Ge and their negative ions using correlation consistent basis sets and several correlated methods. Adiabatic electron affinities for the 0-0 transition were found to be 0.193, 1.256, 0.131, and 1.251 eV for AlH, SiH, GaH, and GeH, respectively, at the RCCSD(T)/aug-cc-pVQZ level of theory. Excitation energies (T0) of the a1Δ and b1Σ+ bound excited states were found to be 0.560 and 1.017 eV for SiH- and 0.595 and 1.026 eV for GeH- at the MRCI+Q/aug-cc-pVQZ level. Selected spectroscopic constants are reported for the eight negative ion states.

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