Excited state dynamics in pyrrole-water clusters: First-principles simulation

被引：17

作者：

Frank, Irmgard ^{[1
,2
]}

Damianos, Konstantina ^{[1
,2
]}

机构：

[1] Dept Chem & Biochem, D-81377 Munich, Germany

[2] Ctr Nanosci, D-81377 Munich, Germany

来源：

CHEMICAL PHYSICS | 2008年 / 343卷 / 2-3期

关键词：

density functional theory; molecular dynamics; Car-Parrinello scheme; excited state dynamics; pyrrole; clusters; solvated electrons;

D O I：

10.1016/j.chemphys.2007.08.029

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 excited state dynamics in pyrrole-water clusters is investigated using restricted open-shell Kohn-Sham theory. While the isolated pyrrole molecule dissociates in the excited state, no dissociation is observed in the presence of water molecules. Instead an electron is transferred to water and moves as solvated electron between the water molecules. The results are compared to data obtained from other first-principles and ab initio calculations. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：347 / 352

页数：6

共 36 条

[1] The nonadiabatic deactivation paths of pyrrole
Barbatti, Mario
Vazdar, Mario
Aquino, Adelia J. A.
Eckert-Maksic, Mirjana
Lischka, Hans
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (16)
[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[3] THE ULTRAVIOLET PHOTODISSOCIATION DYNAMICS OF PYRROLE
BLANK, DA
NORTH, SW
LEE, YT
[J]. CHEMICAL PHYSICS, 1994, 187 (1-2) : 35 - 47
[4] INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION
BUENKER, RJ
PEYERIMH.SD
[J]. THEORETICA CHIMICA ACTA, 1974, 35 (01): : 33 - 58
[5] ENERGY EXTRAPOLATION IN CI CALCULATIONS
BUENKER, RJ
PEYERIMHOFF, SD
[J]. THEORETICA CHIMICA ACTA, 1975, 39 (03): : 217 - 228
[6] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[7] The electronic spectrum of pyrrole
Christiansen, O
Gauss, J
Stanton, JF
Jorgensen, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (02) : 525 - 537
[8] Single-reference ab initio methods for the calculation of excited states of large molecules
Dreuw, A
Head-Gordon, M
[J]. CHEMICAL REVIEWS, 2005, 105 (11) : 4009 - 4037
[9] Molecular dynamics in low-spin excited states
Frank, I
Hutter, J
Marx, D
Parrinello, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (10) : 4060 - 4069
[10] THE SOLVENT SHIFT IN THE N-]PI ASTERISK EXCITATION OF CH2O-CENTER-DOT-NH(2)O - AN MRD-CI INVESTIGATION USING EFFECTIVE POTENTIALS FOR THE REPRESENTATION OF THE WATER-MOLECULES
FRANK, I
GRIMME, S
VONARNIM, M
PEYERIMHOFF, SD
[J]. CHEMICAL PHYSICS, 1995, 199 (2-3) : 145 - 153

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