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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 31, 1976 - Issue 2
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Original Articles

The electronic spectrum of pyrrole in the vapour and crystal

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Pages 479-489 | Received 02 Sep 1975, Published online: 23 Aug 2006

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A. Brillante, B. Samorì, C. Stremmenos & P. Zanirato. (1983) Electronic Spectra of Thiazolo[5,4-d]Thiazole. Molecular Crystals and Liquid Crystals 100:3-4, pages 263-274.
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Articles from other publishers (62)

Himani Tomer, Biplab Goswami, Paresh Modak, Mohammad Jane Alam, Shabbir Ahmad & Bobby Antony. (2023) Low-Energy Electron Scattering from Pyrrole and Its Isomers. The Journal of Physical Chemistry A 127:49, pages 10464-10480.
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Maurizio D’Auria, Ambra Guarnaccio, Rocco Racioppi, Sonia Stoia & Lucia Emanuele. 2023. Photochemistry of Heterocycles. Photochemistry of Heterocycles 91 160 .
Yangyang Song, Yang Guo, Yibo Lei, Ning Zhang & Wenjian Liu. (2021) The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking. Topics in Current Chemistry 379:6.
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Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua, Anthony Scemama & Denis Jacquemin. (2020) A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules. Journal of Chemical Theory and Computation 16:3, pages 1711-1741.
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Mojtaba Alipour. (2019) Theoretical prediction of valence and Rydberg excited states: Minnesota exchange‐correlation functionals vs symmetry adapted cluster‐configuration interaction. International Journal of Quantum Chemistry 119:11.
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Mojtaba Alipour. (2016) On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds. Theoretical Chemistry Accounts 135:3.
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Mojtaba Alipour. (2015) Comparison between hybrid functionals free of adjustable parameters and symmetry-adapted cluster–configuration interaction for electronically excited states of organic compounds: TD-PBE0-1/3 is better than expected. Theoretical Chemistry Accounts 134:5.
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Reza Omidyan, Mohammad Salehi & Gholamhassan Azimi. (2015) A theoretical exploration of the nonradiative deactivation of hydrogen-bond complexes: isoindole–pyridine and quinoline–pyrrole. RSC Advances 5:118, pages 97619-97628.
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Enrico Ronca, Celestino Angeli, Leonardo Belpassi, Filippo De Angelis, Francesco Tarantelli & Mariachiara Pastore. (2014) Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States. Journal of Chemical Theory and Computation 10:9, pages 4014-4024.
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Mojtaba Alipour. (2014) How Does LCDFT Compare to SAC-CI for the Treatment of Valence and Rydberg Excited States of Organic Compounds?. The Journal of Physical Chemistry A 118:9, pages 1741-1747.
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Enrico Ronca, Mariachiara Pastore, Leonardo Belpassi, Filippo De Angelis, Celestino Angeli, Renzo Cimiraglia & Francesco Tarantelli. (2014) Charge-displacement analysis for excited states. The Journal of Chemical Physics 140:5.
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S. P. Neville & G. A. Worth. (2014) A reinterpretation of the electronic spectrum of pyrrole: A quantum dynamics study. The Journal of Chemical Physics 140:3.
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C. Dolgorouky, V. Gros, R. Sarda-Esteve, V. Sinha, J. Williams, N. Marchand, S. Sauvage, L. Poulain, J. Sciare & B. Bonsang. (2012) Total OH reactivity measurements in Paris during the 2010 MEGAPOLI winter campaign. Atmospheric Chemistry and Physics 12:20, pages 9593-9612.
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Sarom S. Leang, Federico Zahariev & Mark S. Gordon. (2012) Benchmarking the performance of time-dependent density functional methods. The Journal of Chemical Physics 136:10.
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Benkang Liu, Yanqiu Wang & Li Wang. (2011) Femtosecond Multiphoton Ionization of Pyrrole. The Journal of Physical Chemistry A 116:1, pages 111-118.
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Michael H. Palmer, Søren Vrønning Hoffmann, Nykola C. Jones, Ashley R. Head & Dennis L. Lichtenberger. (2011) The electronic states of 1,2,3-triazole studied by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy, and a comparison with ab initio configuration interaction methods . The Journal of Chemical Physics 134:8.
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Vicenta Sauri, Luis Serrano-Andrés, Abdul Rehaman Moughal Shahi, Laura Gagliardi, Steven Vancoillie & Kristine Pierloot. (2010) Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study. Journal of Chemical Theory and Computation 7:1, pages 153-168.
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L. Rubio-Lago, G. A. Amaral, A. N. Oldani, J. D. Rodríguez, M. G. González, G. A. Pino & L. Bañares. (2011) Photodissociation of pyrrole–ammonia clusters by velocity map imaging: mechanism for the H-atom transfer reaction. Phys. Chem. Chem. Phys. 13:3, pages 1082-1091.
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Foster Mbaiwa, Matthew Van Duzor, Jie Wei & Richard Mabbs. (2009) Direct and Indirect Detachment in the Iodide−Pyrrole Cluster Anion: The Role of Dipole Bound and Neutral Cluster States. The Journal of Physical Chemistry A 114:3, pages 1539-1547.
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Jun Shen & Shuhua Li. (2009) Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states. The Journal of Chemical Physics 131:17.
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V. Sinha, J. Williams, J. N. Crowley & J. Lelieveld. (2008) The Comparative Reactivity Method – a new tool to measure total OH Reactivity in ambient air. Atmospheric Chemistry and Physics 8:8, pages 2213-2227.
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Marko Schreiber, Mario R. Silva-Junior, Stephan P. A. Sauer & Walter Thiel. (2008) Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. The Journal of Chemical Physics 128:13.
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Zhenyu Tian, Yuyang Li, Taichang Zhang, Aiguo Zhu, Zhifeng Cui & Fei Qi. (2007) An experimental study of low-pressure premixed pyrrole/oxygen/argon flames with tunable synchrotron photoionization. Combustion and Flame 151:1-2, pages 347-365.
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SEIKEN TOKURA, TAKAO TSUNEDA & KIMIHIKO HIRAO. (2011) LONG-RANGE-CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL STUDY ON ELECTRONIC SPECTRA OF FIVE-MEMBERED RING COMPOUNDS AND FREE-BASE PORPHYRIN. Journal of Theoretical and Computational Chemistry 05:04, pages 925-944.
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Mariachiara Pastore, Celestino Angeli & Renzo Cimiraglia. (2006) The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study. Chemical Physics Letters 422:4-6, pages 522-528.
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Alrik. J. van den Brom, Makis KapeliosDepartment of Chemistry, Un, Theofanis N. Kitsopoulos, N. Hendrik Nahler, Br�d Cronin & Michael N. R. Ashfold. (2005) Photodissociation and photoionization of pyrrole following the multiphoton excitation at 243 and 364.7 nm. Physical Chemistry Chemical Physics 7:5, pages 892.
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M. van Faassen & P. L. de Boeij. (2004) Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale–Kohn functional. The Journal of Chemical Physics 120:18, pages 8353-8363.
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Chang-Guo Zhan, Peter S. Spencer & David A. Dixon. (2004) Chromogenic and Neurotoxic Effects of an Aliphatic γ-Diketone:  Computational Insights into the Molecular Structures and Mechanism. The Journal of Physical Chemistry B 108:19, pages 6098-6104.
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John G. Philis. (2003) Torsional features in the (3s)S1←S0 transition of N-methylpyrrole and C4D4NCH3. Journal of Molecular Structure 651-653, pages 567-570.
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Chang-Guo Zhan & David A. Dixon. (2002) Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods. Journal of Molecular Spectroscopy 216:1, pages 81-89.
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Maja Parac & Stefan Grimme. (2002) Comparison of Multireference Møller−Plesset Theory and Time-Dependent Methods for the Calculation of Vertical Excitation Energies of Molecules. The Journal of Physical Chemistry A 106:29, pages 6844-6850.
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Björn O. Roos, Per-Åke Malmqvist, Vincent Molina, Luis Serrano-Andrés & Manuela Merchán. (2002) Theoretical characterization of the lowest-energy absorption band of pyrrole. The Journal of Chemical Physics 116:17, pages 7526-7536.
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Rudolf Burcl, Roger D. Amos & Nicholas C. Handy. (2002) Study of excited states of furan and pyrrole by time-dependent density functional theory. Chemical Physics Letters 355:1-2, pages 8-18.
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Jian Wan, Masahiko Hada, Masahiro Ehara & Hiroshi Nakatsuji. (2001) Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method. The Journal of Chemical Physics 114:2, pages 842-850.
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John M Cullen. (2000) An approximate ab initio method based on the DIM model. Canadian Journal of Chemistry 78:12, pages 1575-1586.
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Jian Wan, Jaroslaw Meller, Masahiko Hada, Masahiro Ehara & Hiroshi Nakatsuji. (2000) Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method. The Journal of Chemical Physics 113:18, pages 7853-7866.
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E.E. Rennie, C.A.F. Johnson, J.E. Parker, R. Ferguson, D.M.P. Holland & D.A. Shaw. (1999) A photoabsorption and mass spectrometry study of pyrrole. Chemical Physics 250:2, pages 217-236.
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Yue Li, Xiang-Hong Liu, Xiu-Yan Wang & Nan-Quan Lou. (1999) Multiphoton Ionization and ab Initio Calculation Studies of the Hydrogen-Bonded Clusters C 4 H 5 N−(H 2 O) n . The Journal of Physical Chemistry A 103:15, pages 2572-2579.
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Michael H. Palmer, Isobel C. Walker & Martyn F. Guest. (1998) The electronic states of pyrrole studied by optical (VUV) absorption, near-threshold electron energy-loss (EEL) spectroscopy and ab initio multi-reference configuration interaction calculations. Chemical Physics 238:2, pages 179-199.
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Masahiko Takahashi, Ryuji Ogino & Yasuo Udagawa. (1998) Outer valence electronic structure of pyrrole studied by electron momentum spectroscopy. Chemical Physics Letters 288:5-6, pages 821-827.
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