Simulated photodetachment spectra of AlH2-

Kam Wah Mok; Edmond P.F. Lee; Foo Tim Chau; John M. Dyke

doi:10.1063/1.4811671

Simulated photodetachment spectra of AlH₂^-

Kam Wah Mok, Edmond P.F. Lee, Foo Tim Chau, John M. Dyke

Research output: Journal article publication › Journal article › Academic research › peer-review

5 Citations (Scopus)

Abstract

We have carried out high-level ab initio calculations on AlH2and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photode-tachment spectrum of AlH2-, with the aim of assigning the very recently reported photodetachment spectrum of AlH2-[X. Zhang, H. Wang, E. Collins, A. Lim, G. Ganteför, B. Kiran, H. Schnöckel, B. Eichhorn, and K. Bowen, J. Chem. Phys. 138, 124303 (2013)]. However, our simulated spectra do not support the assignment of the reported experimental spectrum to AlH2-.

Original language	English
Article number	014301
Journal	Journal of Chemical Physics
Volume	139
Issue number	1
DOIs	https://doi.org/10.1063/1.4811671
Publication status	Published - 7 Jul 2013

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

More information

10.1063/1.4811671

http://hdl.handle.net/10397/17236

Cite this

@article{d1f5583f6ae6452ebe29820942176224,

title = "Simulated photodetachment spectra of AlH2-",

abstract = "We have carried out high-level ab initio calculations on AlH2and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photode-tachment spectrum of AlH2-, with the aim of assigning the very recently reported photodetachment spectrum of AlH2-[X. Zhang, H. Wang, E. Collins, A. Lim, G. Gantef{\"o}r, B. Kiran, H. Schn{\"o}ckel, B. Eichhorn, and K. Bowen, J. Chem. Phys. 138, 124303 (2013)]. However, our simulated spectra do not support the assignment of the reported experimental spectrum to AlH2-.",

author = "Mok, {Kam Wah} and Lee, {Edmond P.F.} and Chau, {Foo Tim} and Dyke, {John M.}",

year = "2013",

month = jul,

day = "7",

doi = "10.1063/1.4811671",

language = "English",

volume = "139",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "1",

}

TY - JOUR

T1 - Simulated photodetachment spectra of AlH2-

AU - Mok, Kam Wah

AU - Lee, Edmond P.F.

AU - Chau, Foo Tim

AU - Dyke, John M.

PY - 2013/7/7

Y1 - 2013/7/7

N2 - We have carried out high-level ab initio calculations on AlH2and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photode-tachment spectrum of AlH2-, with the aim of assigning the very recently reported photodetachment spectrum of AlH2-[X. Zhang, H. Wang, E. Collins, A. Lim, G. Ganteför, B. Kiran, H. Schnöckel, B. Eichhorn, and K. Bowen, J. Chem. Phys. 138, 124303 (2013)]. However, our simulated spectra do not support the assignment of the reported experimental spectrum to AlH2-.

AB - We have carried out high-level ab initio calculations on AlH2and its anion, as well as Franck-Condon factor calculations, which include anharmonicity and Duschinsky rotation, to simulate the photode-tachment spectrum of AlH2-, with the aim of assigning the very recently reported photodetachment spectrum of AlH2-[X. Zhang, H. Wang, E. Collins, A. Lim, G. Ganteför, B. Kiran, H. Schnöckel, B. Eichhorn, and K. Bowen, J. Chem. Phys. 138, 124303 (2013)]. However, our simulated spectra do not support the assignment of the reported experimental spectrum to AlH2-.

UR - http://www.scopus.com/inward/record.url?scp=84903365427&partnerID=8YFLogxK

U2 - 10.1063/1.4811671

DO - 10.1063/1.4811671

M3 - Journal article

SN - 0021-9606

VL - 139

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 1

M1 - 014301

ER -

Simulated photodetachment spectra of AlH₂^-

Abstract

ASJC Scopus subject areas

More information

Other files and links

Fingerprint

Cite this