AN AB INITIO STUDY OF EXCITED STATES OF THE PHTHALOCYANINE MAGNESIUM COMPLEX AND ITS CATION RADICAL

Ishikawa N.; Headgordon M.; Maurice D.

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AN AB INITIO STUDY OF EXCITED STATES OF THE PHTHALOCYANINE MAGNESIUM COMPLEX AND ITS CATION RADICAL

机译：酞菁镁配合物及其阳离子自由基的激发态的从头算研究

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Excited states of the magnesium phthalocyanine complex [Mg(Pc)] and its cation radical are studied by ab initio configuration interaction with single substitutions (CIS), restricted open-shell CIS (ROCIS) and the extended CIS (XCIS) method. Moderately satisfactory agreement between calculated and observed transitions is obtained, and an assignment of the absorption bands of the radical species is proposed. [References: 37]

机译：镁酞菁配合物[Mg（Pc）]及其阳离子自由基的激发态通过从头算构型与单取代（CIS），受限开壳CIS（ROCIS）和扩展CIS（XCIS）方法的相互作用进行研究。在计算的和观察到的跃迁之间获得了一定程度的令人满意的一致性，并提出了自由基种类的吸收带的分配。 [参考：37]

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《Chemical Physics Letters》 |1996年第2期|共8页
作者
Ishikawa N.; Headgordon M.; Maurice D.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Extended huckel calculations; Circular-dichroism spectra; Copper phthalocyanine; Nickel phthalocyanine; Electronic-structure; Porphyrins; Absorption; Single; Metal; Substitutions;

机译：扩展的huckel计算;圆二色谱光谱;铜酞菁;镍酞菁;电子结构;卟啉;吸收;单;金属;取代;

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1. AN AB INITIO STUDY OF EXCITED STATES OF THE PHTHALOCYANINE MAGNESIUM COMPLEX AND ITS CATION RADICAL [J] . Ishikawa N., Headgordon M., Maurice D. Chemical Physics Letters . 1996,第1a2期

机译：酞菁镁配合物及其阳离子自由基的激发态的从头算研究
2. High-level ab initio studies of the electronic excited states of the hydroxyl radical and water-hydroxyl complex [J] . Daniel P.Schofield, Henrik G.Kjaergaard The Journal of Chemical Physics . 2004,第15期

机译：羟基自由基和水-羟基配合物的电子激发态的高级从头算研究
3. AB INITIO COUPLED-CLUSTER STUDY OF (2)PI RADICALS IN GROUND AND EXCITED STATES - APPLICATION TO NCO AND NCS [J] . Szalay PG. Journal of Molecular Structure . 1997,第0期

机译：（2）PI自由基在基态和激发态中的从头算式耦合簇研究-在NCO和NCS中的应用
4. Hel2 Van der Waals Complex: Ab initio Ground and Electronic Excited Potential Surfaces for Studying Dynamics [C] . Rita Prosmiti, Alvaro Valdes, Leonor Garcia-Gutierrez, Computational methods in science and engineering: advances in computational science . 2008

机译：Hel2 Van der Waals复合体：用于研究动力学的从头算地面和电子激发势面
5. Ab initio molecular dynamics of hydrogen-bonded systems: I. Influence of water on atmospheric reaction intermediate stability: Case study of hydroxy isoprene radical, II. Time-translation projection operators for computing temporal signatures in vibrational dynamics: Case study of the zundel cation. [D] . Dietrick, Scott M. 2011

机译：氢键体系的从头算分子动力学：I.水对大气反应中间稳定性的影响：羟基异戊二烯自由基的案例研究，II。时间平移投影算子用于计算振动动力学中的时间签名：zundel阳离子的案例研究。
6. Ab initio study of the ground and excited electronicstates of the methyl radical [O] . A. Zanchet, L. Bañares, M. L. Senent, -1

机译：从头开始研究地面和激发电子甲基的状态
7. An ab initio study of the ground and excited electronic states of the methyl radical [O] . Zanchet, Alexandre, Bañares, L., Senent, María Luisa, 2017

机译：从头开始研究甲基自由基的基态和激发电子态

AN AB INITIO STUDY OF EXCITED STATES OF THE PHTHALOCYANINE MAGNESIUM COMPLEX AND ITS CATION RADICAL

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