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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 101, 2003 - Issue 15
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Original Articles

The singlet electronic states of pyrrole: a theoretical study by both ab initio multi-reference configuration interaction methods and time-dependent density functional theory and a reconsideration of the experimental VUV spectral data

MICHAEL H. PALMER School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, EH9 3JJ, UK
&
PHILIP J. WILSON School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, EH9 3JJ, UK
Pages 2391-2408 | Received 15 Nov 2002, Accepted 17 Feb 2003, Published online: 18 Nov 2009

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Mario Vazdar, Mirjana Eckert-Maksić, Mario Barbatti & Hans Lischka. (2009) Excited-state non-adiabatic dynamics simulations of pyrrole. Molecular Physics 107:8-12, pages 845-854.
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F. Hegelund, R. Wugt Larsen, R. A. Aitken, H. Kraus, F. M. Nicolaisen & M. H. Palmer. (2004) The infrared spectrum of isothiazole in the range 600–1500 cm−1, including a high-resolution study of the v 11(A′) band at 818 cm−1 and the v 16(A″) band at 727 cm−1, together with ab initio studies of the full spectrum. Molecular Physics 102:14-15, pages 1583-1595.
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Articles from other publishers (33)

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.
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Wenpeng Yuan, Dongyuan Yang, Baihui Feng, Yanjun Min, Zhichao Chen, Shengrui Yu, Guorong Wu & Xueming Yang. (2021) Ultrafast decay dynamics of electronically excited 2-ethylpyrrole. Physical Chemistry Chemical Physics 23:32, pages 17625-17633.
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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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Sergy Yu. Grebenshchikov & David Picconi. (2018) Entanglement of the molecular photodissociation products at avoided crossings and conical intersections. Chemical Physics 515, pages 60-70.
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Bruno Nunes Cabral Tenorio, Marco Antonio Chaer Nascimento & Alexandre Braga Rocha. (2018) Time-dependent density functional theory description of total photoabsorption cross sections. The Journal of Chemical Physics 148:7.
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Ting Geng, Oliver Schalk, Simon P. Neville, Tony Hansson & Richard D. Thomas. (2017) Dynamics in higher lying excited states: Valence to Rydberg transitions in the relaxation paths of pyrrole and methylated derivatives. The Journal of Chemical Physics 146:14.
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Sergy Yu. Grebenshchikov & David Picconi. (2017) Fano resonances in the photoinduced H-atom elimination dynamics in the πσ* states of pyrrole. Physical Chemistry Chemical Physics 19:23, pages 14902-14906.
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Mario Barbatti & Kakali Sen. (2016) Effects of different initial condition samplings on photodynamics and spectrum of pyrrole. International Journal of Quantum Chemistry 116:10, pages 762-771.
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Virginia Ovejas, Raúl Montero, Marta Fernández-Fernández & Asier Longarte. (2015) Tracking the Relaxation of 2,5-Dimethylpyrrole by Femtosecond Time-Resolved Photoelectron and Photoion Detection. The Journal of Physical Chemistry A 119:14, pages 3355-3365.
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Guorong Wu, Simon P. Neville, Oliver Schalk, Taro Sekikawa, Michael N. R. Ashfold, Graham A. Worth & Albert Stolow. (2015) Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study. The Journal of Chemical Physics 142:7.
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Marin Sapunar, Aurora Ponzi, Sermsiri Chaiwongwattana, Momir Mališ, Antonio Prlj, Piero Decleva & Nađa Došlić. (2015) Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study. Physical Chemistry Chemical Physics 17:29, pages 19012-19020.
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David K. Hahn, Krishans RaghuVeer & J. V. Ortiz. (2014) Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms. The Journal of Physical Chemistry A 118:19, pages 3514-3524.
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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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Takeyoshi Goto, Akifumi Ikehata, Yusuke Morisawa & Yukihiro Ozaki. (2013) Electronic Transitions of Protonated and Deprotonated Amino Acids in Aqueous Solution in the Region 145–300 nm Studied by Attenuated Total Reflection Far-Ultraviolet Spectroscopy. The Journal of Physical Chemistry A 117:12, pages 2517-2528.
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Shmuel Zilberg & Yehuda Haas. (2012) Role of Rydberg States in the Photostability of Heterocyclic Dimers: The Case of Pyrazole Dimer. The Journal of Physical Chemistry A 116:46, pages 11111-11117.
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Raúl Montero, Álvaro Peralta Conde, Virginia Ovejas, Marta Fernández-Fernández, Fernando Castaño, Javier R. Vázquez de Aldana & Asier Longarte. (2012) Femtosecond evolution of the pyrrole molecule excited in the near part of its UV spectrum. The Journal of Chemical Physics 137:6.
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Shmuel Zilberg, Anat Kahan & Yehuda Haas. (2012) The photo-dissociation of the pyrrole–ammonia complex—the role of hydrogen bonding in Rydberg states photochemistry. Physical Chemistry Chemical Physics 14:25, pages 8836.
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S. Faraji, M. Vazdar, V. Sivaranjana Reddy, M. Eckert-Maksic, H. Lischka & H. Köppel. (2011) Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole . The Journal of Chemical Physics 135:15.
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Petr Slavíček & Michal Fárník. (2011) Photochemistry of hydrogen bonded heterocycles probed by photodissociation experiments and ab initio methods. Physical Chemistry Chemical Physics 13:26, pages 12123.
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Mario Barbatti, Jiří Pittner, Marek Pederzoli, Ute Werner, Roland Mitrić, Vlasta Bonačić-Koutecký & Hans Lischka. (2010) Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy. Chemical Physics 375:1, pages 26-34.
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Joseph M. Beames, Michael G. D. Nix & Andrew J. Hudson. (2009) Comparison of the resonance-enhanced multiphoton ionization spectra of pyrrole and 2,5-dimethylpyrrole: Building toward an understanding of the electronic structure and photochemistry of porphyrins. The Journal of Chemical Physics 131:17.
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Bernhard Sellner, Mario Barbatti & Hans Lischka. (2009) Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole. The Journal of Chemical Physics 131:2, pages 024312.
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Miguel A. F. de Souza, Elizete Ventura, Regiane C. M. U Araújo, Mozart N. Ramos & Silmar A. do Monte. (2009) CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole. Journal of Computational Chemistry 30:7, pages 1075-1081.
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Ján Rimarčík, Vladimír Lukeš, Erik Klein, Markus Griesser & Anne-Marie Kelterer. (2008) Theoretical study of structure and electronic properties of cyano-substituted pyrroles. Chemical Physics 353:1-3, pages 177-184.
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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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Michael H. Palmer. (2008) The electronic states of thiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods. Chemical Physics 344:1-2, pages 21-34.
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M. d’Ischia, A. Napolitano & A. Pezzella. 2008. Comprehensive Heterocyclic Chemistry III. Comprehensive Heterocyclic Chemistry III 1 43 .
Michael H. Palmer & Agnieszka J. Gordon. (2007) The electronic states of isothiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods. Chemical Physics 342:1-3, pages 151-162.
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Viktoriya Poterya, Václav Profant, Michal Fárník, Petr Slavíček & Udo Buck. (2007) Experimental and theoretical study of the pyrrole cluster photochemistry: Closing the πσ* dissociation pathway by complexation. The Journal of Chemical Physics 127:6, pages 064307.
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Michael H. Palmer, Georg Ganzenmüller & Isobel C. Walker. (2007) The electronic states of oxazole studied by VUV absorption and electron energy-loss (EEL) spectroscopies, and ab initio configuration interaction methods. Chemical Physics 334:1-3, pages 154-166.
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Mario Barbatti, Mario Vazdar, Adélia J. A. Aquino, Mirjana Eckert-Maksić & Hans Lischka. (2006) The nonadiabatic deactivation paths of pyrrole. The Journal of Chemical Physics 125:16.
Crossref
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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