Real-space analysis of electronic excitations in free-base (H2P) and magnesium (MgP) porphins

被引：14

作者：

Tretiak, S

Chernyak, V

Mukamel, S

机构：

[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA

[2] Univ Rochester, Rochester Theory Ctr Opt Sci & Engn, Rochester, NY 14627 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 297卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(98)01110-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The absorption spectra of free-base and magnesium porphins are analyzed using collective electronic normal modes representing the changes in charge distributions and bond-order patterns induced by the optical field. High-frequency (4-6 eV) charge-transfer-type excitations are identified. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

收藏

页码：357 / 364

页数：8

相关论文

共 39 条

[21] Excited and ionized states of free base porphin studied by the symmetry adapted cluster-configuration interaction (SAC-CI) method [J].

Nakatsuji, H ;

Hasegawa, JY ;

Hada, M .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (06) :2321-2329

[22] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .2. CALCULATIONS WITH COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S136-+

[23] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .5. INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

BEVERIDGE, DL ;

DOBOSH, PA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) :2026-+

[24] THEORETICAL INVESTIGATIONS OF THE ELECTRONIC STATES OF PORPHYRINS .1. BASIS SET DEVELOPMENT AND PREDICTED SPECTRUM OF PYRROLE [J].

RAWLINGS, DC ;

DAVIDSON, ER ;

GOUTERMAN, M .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 26 (02) :237-250

[25] THEORETICAL INVESTIGATIONS OF THE ELECTRONIC STATES OF PORPHYRINS .3. LOW-LYING ELECTRONIC STATES OF PORPHINATOIRON(II) [J].

RAWLINGS, DC ;

GOUTERMAN, M ;

DAVIDSON, ER ;

FELLER, D .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 28 (06) :773-796

[26] THEORETICAL INVESTIGATIONS OF THE ELECTRONIC STATES OF PORPHYRINS .3. LOW-LYING ELECTRONIC STATES OF PORPHINATOIRON(II) [J].

RAWLINGS, DC ;

GOUTERMAN, M ;

DAVIDSON, ER ;

FELLER, D .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 28 (06) :773-796

[27] PORPHYRINS .42. GROUND AND EXCITED-STATE CALCULATIONS ON THE ISOMERS OF FREE BASE PORPHINE AND SIROHYDROCHLORIN [J].

RAWLINGS, DC ;

DAVIDSON, ER ;

GOUTERMAN, M .

THEORETICA CHIMICA ACTA, 1982, 61 (03) :227-241

[28] THEORETICAL INVESTIGATIONS OF THE ELECTRONIC STATES OF PORPHYRINS .3. LOW-LYING ELECTRONIC STATES OF PORPHINATOIRON(II) [J].

RAWLINGS, DC ;

GOUTERMAN, M ;

DAVIDSON, ER ;

FELLER, D .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 28 (06) :773-796

[29] INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP TECHNIQUE FOR SPECTROSCOPY - PYRROLE AND AZINES [J].

RIDLEY, J ;

ZERNER, M .

THEORETICA CHIMICA ACTA, 1973, 32 (02) :111-134

[30] PORPHIN [J].

RIMINGTON, C ;

MASON, SF ;

KENNARD, O .

SPECTROCHIMICA ACTA, 1958, 12 (01) :65-&

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