Valence photoionization and autoionizing states of acetylene studied by the complex basis function method in the random phase approximation

Tomokazu Yasuike; Satoshi Yabushita

doi:10.1016/S0009-2614(99)01294-4

Valence photoionization and autoionizing states of acetylene studied by the complex basis function method in the random phase approximation

Tomokazu Yasuike, Satoshi Yabushita

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

16 Citations (Scopus)

Abstract

The photoionization cross-section of acetylene has a prominent double-hump structure, the peak positions of which are 13.3 and 15.3 eV. The assignment for the lower peak has long been controversial. In this Letter, we settle the problem by calculating the valence photoionization cross-section with the complex basis function method including the channel coupling in the random-phase approximation. At the neutral ground-state geometry, we assigned the lower peak to the 3σ_g→3pσ_u Rydberg-type autoionizing state, which is perturbed by the 3σ_g→3σ_u intravalence excited state. We also studied the geometry dependence of the autoionizing state.

Original language	English
Pages (from-to)	257-265
Number of pages	9
Journal	Chemical Physics Letters
Volume	316
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(99)01294-4
Publication status	Published - 2000 Jan 14
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(99)01294-4

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title = "Valence photoionization and autoionizing states of acetylene studied by the complex basis function method in the random phase approximation",

abstract = "The photoionization cross-section of acetylene has a prominent double-hump structure, the peak positions of which are 13.3 and 15.3 eV. The assignment for the lower peak has long been controversial. In this Letter, we settle the problem by calculating the valence photoionization cross-section with the complex basis function method including the channel coupling in the random-phase approximation. At the neutral ground-state geometry, we assigned the lower peak to the 3σg→3pσu Rydberg-type autoionizing state, which is perturbed by the 3σg→3σu intravalence excited state. We also studied the geometry dependence of the autoionizing state.",

author = "Tomokazu Yasuike and Satoshi Yabushita",

note = "Funding Information: This study was supported in part by a Grants-in-Aid for Scientific Research from the Ministry of Education, Science, Culture, and Sports of Japan, and by Research and Development Applying Advanced Computational Science and Technology, Japan Science and Technology Corporation. The authors thank Prof. K. Mitsuke and Prof. S. Iwata for their useful discussions. They also thank Dr. M.E. Casida and Prof. D.R. Salahub for providing the useful information.",

year = "2000",

month = jan,

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doi = "10.1016/S0009-2614(99)01294-4",

language = "English",

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pages = "257--265",

journal = "Chemical Physics Letters",

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number = "3-4",

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TY - JOUR

T1 - Valence photoionization and autoionizing states of acetylene studied by the complex basis function method in the random phase approximation

AU - Yasuike, Tomokazu

AU - Yabushita, Satoshi

N1 - Funding Information: This study was supported in part by a Grants-in-Aid for Scientific Research from the Ministry of Education, Science, Culture, and Sports of Japan, and by Research and Development Applying Advanced Computational Science and Technology, Japan Science and Technology Corporation. The authors thank Prof. K. Mitsuke and Prof. S. Iwata for their useful discussions. They also thank Dr. M.E. Casida and Prof. D.R. Salahub for providing the useful information.

PY - 2000/1/14

Y1 - 2000/1/14

N2 - The photoionization cross-section of acetylene has a prominent double-hump structure, the peak positions of which are 13.3 and 15.3 eV. The assignment for the lower peak has long been controversial. In this Letter, we settle the problem by calculating the valence photoionization cross-section with the complex basis function method including the channel coupling in the random-phase approximation. At the neutral ground-state geometry, we assigned the lower peak to the 3σg→3pσu Rydberg-type autoionizing state, which is perturbed by the 3σg→3σu intravalence excited state. We also studied the geometry dependence of the autoionizing state.

AB - The photoionization cross-section of acetylene has a prominent double-hump structure, the peak positions of which are 13.3 and 15.3 eV. The assignment for the lower peak has long been controversial. In this Letter, we settle the problem by calculating the valence photoionization cross-section with the complex basis function method including the channel coupling in the random-phase approximation. At the neutral ground-state geometry, we assigned the lower peak to the 3σg→3pσu Rydberg-type autoionizing state, which is perturbed by the 3σg→3σu intravalence excited state. We also studied the geometry dependence of the autoionizing state.

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U2 - 10.1016/S0009-2614(99)01294-4

DO - 10.1016/S0009-2614(99)01294-4

M3 - Article

AN - SCOPUS:0039055979

SN - 0009-2614

VL - 316

SP - 257

EP - 265

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Valence photoionization and autoionizing states of acetylene studied by the complex basis function method in the random phase approximation

Abstract

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