High-level quantum chemical methods for the study of photochemical processes

Hans Lischka; Adélia J.A. Aquino; Mario Barbatti; Mohammad Solimannejad

doi:10.1007/11424758_104

High-level quantum chemical methods for the study of photochemical processes

Hans Lischka, Adélia J.A. Aquino, Mario Barbatti, Mohammad Solimannejad

Chemistry and Biochemistry

Research output: Contribution to journal › Conference article

6 Scopus citations

Abstract

Multireference configuration interaction calculations have been performed on the excited state energy surfaces of the methyleneimmonium cation using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Excited-state structures and minima on the crossing seam have been determined. It was found that the topology of the methyleneimmonium surfaces is qualitatively different from that of the isoelectronic ethylene. In the former case a conical intersection between the S₁ and ground states is found for the twisting motion around the CN bond, whereas a more complicated motion including pyramidalization and hydrogen-transfer is needed in case of ethylene.

Original language	English
Pages (from-to)	1004-1011
Number of pages	8
Journal	Lecture Notes in Computer Science
Volume	3480
Issue number	I
DOIs	https://doi.org/10.1007/11424758_104
State	Published - 2005
Event	International Conference on Computational Science and Its Applications - ICCSA 2005 - , Singapore Duration: May 9 2005 → May 12 2005

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Lischka, H., Aquino, A. J. A., Barbatti, M., & Solimannejad, M. (2005). High-level quantum chemical methods for the study of photochemical processes. Lecture Notes in Computer Science, 3480(I), 1004-1011. https://doi.org/10.1007/11424758_104

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title = "High-level quantum chemical methods for the study of photochemical processes",

abstract = "Multireference configuration interaction calculations have been performed on the excited state energy surfaces of the methyleneimmonium cation using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Excited-state structures and minima on the crossing seam have been determined. It was found that the topology of the methyleneimmonium surfaces is qualitatively different from that of the isoelectronic ethylene. In the former case a conical intersection between the S1 and ground states is found for the twisting motion around the CN bond, whereas a more complicated motion including pyramidalization and hydrogen-transfer is needed in case of ethylene.",

author = "Hans Lischka and Aquino, {Ad{\'e}lia J.A.} and Mario Barbatti and Mohammad Solimannejad",

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T1 - High-level quantum chemical methods for the study of photochemical processes

AU - Lischka, Hans

AU - Aquino, Adélia J.A.

AU - Barbatti, Mario

AU - Solimannejad, Mohammad

PY - 2005

Y1 - 2005

N2 - Multireference configuration interaction calculations have been performed on the excited state energy surfaces of the methyleneimmonium cation using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Excited-state structures and minima on the crossing seam have been determined. It was found that the topology of the methyleneimmonium surfaces is qualitatively different from that of the isoelectronic ethylene. In the former case a conical intersection between the S1 and ground states is found for the twisting motion around the CN bond, whereas a more complicated motion including pyramidalization and hydrogen-transfer is needed in case of ethylene.

AB - Multireference configuration interaction calculations have been performed on the excited state energy surfaces of the methyleneimmonium cation using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Excited-state structures and minima on the crossing seam have been determined. It was found that the topology of the methyleneimmonium surfaces is qualitatively different from that of the isoelectronic ethylene. In the former case a conical intersection between the S1 and ground states is found for the twisting motion around the CN bond, whereas a more complicated motion including pyramidalization and hydrogen-transfer is needed in case of ethylene.

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JO - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

JF - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

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Y2 - 9 May 2005 through 12 May 2005

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