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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 1: A Special Issue in Honour of Professor Mark Child. Special Issue Editor: Jonathan Connor
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Original Articles

The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3 to

Joel M. Bowman Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta GA 30322, USACorrespondence[email protected]
,
Xinchuan Huang Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta GA 30322, USA
,
Lawrence B. Harding Argonne National Laboratory, Argonne IL 60439, USA
&
Stuart Carter Department of Chemistry, University of Reading, Reading RG6 2AD, UK
Pages 33-45 | Received 11 Apr 2005, Accepted 16 May 2005, Published online: 21 Feb 2007

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Patrick Meier & Guntram Rauhut. (2015) Comparison of methods for calculating Franck–Condon factors beyond the harmonic approximation: how important are Duschinsky rotations?. Molecular Physics 113:23, pages 3859-3873.
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Joonsuk Huh, Michael Neff, Guntram Rauhut & Robert Berger. (2010) Franck–Condon profiles in photodetachment-photoelectron spectra of and based on vibrational configuration interaction wavefunctions. Molecular Physics 108:3-4, pages 409-423.
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Joel M Bowman, Tucker Carrington & Hans-Dieter Meyer. (2008) Variational quantum approaches for computing vibrational energies of polyatomic molecules. Molecular Physics 106:16-18, pages 2145-2182.
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Articles from other publishers (31)

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Hüseyin Koç. (2018) Analytical Evaluation for Calculation of Two-Center Franck–Condon Factor and Matrix Elements. Journal of Chemistry 2018, pages 1-6.
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Dan Lin, Lili Hu, Sheng Liu, Wenke Qi, Min Cheng, Yikui Du & Qihe Zhu. (2016) Resolved (v 1 , v 2 = 1) Combination Vibrational States of CF 3 Fragments in the Photofragment Translational Spectra of CF 3 I . The Journal of Physical Chemistry A 120:49, pages 9682-9689.
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Taras Petrenko & Guntram Rauhut. (2015) Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation. The Journal of Chemical Physics 143:23.
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B.A. Mamedov, H. Koç & N. Sünel. (2013) Unified treatment of Franck–Condon Factors over harmonic oscillator wave function using binomial expansion theorems. Journal of Molecular Structure 1048, pages 301-307.
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Ireneusz W. Bulik, Robert Zaleśny, Wojciech Bartkowiak, Josep M. Luis, Bernard Kirtman, Gustavo E. Scuseria, Aggelos Avramopoulos, Heribert Reis & Manthos G. Papadopoulos. (2013) Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. Journal of Computational Chemistry 34:20, pages 1775-1784.
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J Huh & R Berger. (2012) Coherent state-based generating function approach for Franck–Condon transitions and beyond. Journal of Physics: Conference Series 380, pages 012019.
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Héloïse Dossmann (Soldi-Lose)Gustavo A. Garcia, Laurent Nahon, Barbara K. C. de Miranda & Christian Alcaraz. (2012) Comprehensive vacuum ultraviolet photoionization study of the CF3• trifluoromethyl radical using synchrotron radiation. The Journal of Chemical Physics 136:20.
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G. Copeland, E. P. F. Lee, J. M. Dyke, W. K. Chow, D. K. W. Mok & F. T. Chau. (2010) Study of 2- H -Heptafluoropropane and Its Thermal Decomposition Using UV Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations . The Journal of Physical Chemistry A 114:10, pages 3540-3550.
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Zijun Yu, Min Cheng, Xiling Xu, Dan Yu, Yikui Du & Qihe Zhu. (2010) Vibrational state distributions following the photodissociation of CF3I near 304nm. Chemical Physics Letters 488:4-6, pages 158-161.
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Robert Berger, Joonsuk Huh, Ulrich Kleinekathöfer & Christian Ochsenfeld. (2010) Theoretische Chemie 2009. Nachrichten aus der Chemie 58:3, pages 331-338.
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G. Copeland, E. P. F. Lee, J. M. Dyke, W. K. Chow, D. K. W. Mok & F. T. Chau. (2010) Study of Pentafluoroethane and its Thermal Decomposition Using UV Photoelectron Spectroscopy and Ab Initio Molecular Orbital Calculations. The Journal of Physical Chemistry A 114:4, pages 1816-1825.
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So Hirata & Kiyoshi Yagi. (2008) Predictive electronic and vibrational many-body methods for molecules and macromolecules. Chemical Physics Letters 464:4-6, pages 123-134.
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H.-C. Jankowiak, J. L. Stuber & R. Berger. (2007) Vibronic transitions in large molecular systems: Rigorous prescreening conditions for Franck-Condon factors. The Journal of Chemical Physics 127:23.
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Ove Christiansen. (2007) Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties. Physical Chemistry Chemical Physics 9:23, pages 2942.
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Josep M. Luis, Bernard Kirtman & Ove Christiansen. (2006) A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling. The Journal of Chemical Physics 125:15.
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Jaime Rheinecker & Joel M. Bowman. (2006) The calculated infrared spectrum of Cl−H2O using a new full dimensional ab initio potential surface and dipole moment surface . The Journal of Chemical Physics 125:13.
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Sean Bonness, Bernard Kirtman, Miquel Huix, Angel J. Sanchez & Josep M. Luis. (2006) Simulation of photoelectron spectra with anharmonicity fully included: Application to the X̃A22←X̃A11 band of furan. The Journal of Chemical Physics 125:1.
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Valerie Rodriguez-Garcia, Kiyoshi Yagi, Kimihiko Hirao, Suehiro Iwata & So Hirata. (2006) Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules. The Journal of Chemical Physics 125:1.
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Jaime L. Rheinecker & Joel M. Bowman. (2006) The calculated infrared spectrum of Cl−H2O using a full dimensional ab initio potential surface and dipole moment surface . The Journal of Chemical Physics 124:13.
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