A method for calculating electric dipole transition moments using small configuration interaction spaces based on the concept of interaction frontier orbitals

Takeshi Yamazaki; Yuriko Aoki; Akira Imamura

doi:10.1016/S0009-2614(98)00999-3

A method for calculating electric dipole transition moments using small configuration interaction spaces based on the concept of interaction frontier orbitals

Takeshi Yamazaki, Yuriko Aoki, Akira Imamura

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

Abstract

A method for calculation of the transition moments using minimal configuration interaction (CI) spaces is proposed. Localization of molecular orbitals is implemented on the basis of interaction frontier orbitals. A small number of configuration state functions responsible for the transition, specified by the localization, are set up to generate a CI space for calculation of the transition moments aiming at eventual applications to large molecules such as peptides. This method is applied to propene, 2-methylpropenal and N-methylacetamide as model systems for a critical assessment of the reliability and efficiency.

Original language	English
Pages (from-to)	431-438
Number of pages	8
Journal	Chemical Physics Letters
Volume	295
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(98)00999-3
Publication status	Published - Oct 23 1998
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(98)00999-3

Cite this

@article{69eb0d9256d24ae58466915c90561909,

title = "A method for calculating electric dipole transition moments using small configuration interaction spaces based on the concept of interaction frontier orbitals",

abstract = "A method for calculation of the transition moments using minimal configuration interaction (CI) spaces is proposed. Localization of molecular orbitals is implemented on the basis of interaction frontier orbitals. A small number of configuration state functions responsible for the transition, specified by the localization, are set up to generate a CI space for calculation of the transition moments aiming at eventual applications to large molecules such as peptides. This method is applied to propene, 2-methylpropenal and N-methylacetamide as model systems for a critical assessment of the reliability and efficiency.",

author = "Takeshi Yamazaki and Yuriko Aoki and Akira Imamura",

note = "Funding Information: This work has been supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan. We are grateful to Mr. Gerd R{\"a}ther for his critical reading of the manuscript.",

year = "1998",

month = oct,

day = "23",

doi = "10.1016/S0009-2614(98)00999-3",

language = "English",

volume = "295",

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journal = "Chemical Physics Letters",

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T1 - A method for calculating electric dipole transition moments using small configuration interaction spaces based on the concept of interaction frontier orbitals

AU - Yamazaki, Takeshi

AU - Aoki, Yuriko

AU - Imamura, Akira

N1 - Funding Information: This work has been supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan. We are grateful to Mr. Gerd Räther for his critical reading of the manuscript.

PY - 1998/10/23

Y1 - 1998/10/23

N2 - A method for calculation of the transition moments using minimal configuration interaction (CI) spaces is proposed. Localization of molecular orbitals is implemented on the basis of interaction frontier orbitals. A small number of configuration state functions responsible for the transition, specified by the localization, are set up to generate a CI space for calculation of the transition moments aiming at eventual applications to large molecules such as peptides. This method is applied to propene, 2-methylpropenal and N-methylacetamide as model systems for a critical assessment of the reliability and efficiency.

AB - A method for calculation of the transition moments using minimal configuration interaction (CI) spaces is proposed. Localization of molecular orbitals is implemented on the basis of interaction frontier orbitals. A small number of configuration state functions responsible for the transition, specified by the localization, are set up to generate a CI space for calculation of the transition moments aiming at eventual applications to large molecules such as peptides. This method is applied to propene, 2-methylpropenal and N-methylacetamide as model systems for a critical assessment of the reliability and efficiency.

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U2 - 10.1016/S0009-2614(98)00999-3

DO - 10.1016/S0009-2614(98)00999-3

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VL - 295

SP - 431

EP - 438

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

A method for calculating electric dipole transition moments using small configuration interaction spaces based on the concept of interaction frontier orbitals

Abstract

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