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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 110, 2012 - Issue 18
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Research Articles

CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states

Lukáš F. Pašteka Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia
,
Miroslav Melicherčík Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia
,
Pavel Neogrády Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia
&
Miroslav Urban Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia; Slovak University of Technology in Bratislava, Faculty of Materials Science and Technology in Trnava, Institute of Materials Science, Trnava, SlovakiaCorrespondence[email protected]
Pages 2219-2237 | Received 31 Jan 2012, Accepted 18 Feb 2012, Published online: 03 Apr 2012

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D. Prajapati, P. C. Vinodkumar, C. Limbachiya & M. Vinodkumar. (2021) Theoretical investigations of structural, spectroscopic and electron collision data of acetone. Molecular Physics 119:14.
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M. Head-Gordon. (2013) EDITORIAL. Molecular Physics 111:5, pages 605-605.
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Alexander S Sharipov, Alexey V Pelevkin & Boris I Loukhovitski. (2023) A simple semiempirical model for the static polarizability of electronically excited atoms and molecules. Chinese Physics B 32:4, pages 043301.
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Rudraditya Sarkar, Pierre-François Loos, Martial Boggio-Pasqua & Denis Jacquemin. (2022) Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies. Journal of Chemical Theory and Computation 18:4, pages 2418-2436.
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Alexander S. Sharipov, Boris I. Loukhovitski & Ekaterina E. LoukhovitskayaAlexander S. Sharipov, Boris I. Loukhovitski & Ekaterina E. Loukhovitskaya. 2022. Influence of Internal Degrees of Freedom on Electric and Related Molecular Properties. Influence of Internal Degrees of Freedom on Electric and Related Molecular Properties 67 74 .
Junyang Ma, L. H. Coudert, F. Billard, M. Bournazel, B. Lavorel, Jian Wu, G. Maroulis, J.-M. Hartmann & O. Faucher. (2021) Echo-assisted impulsive alignment of room-temperature acetone molecules. Physical Review Research 3:2.
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Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw & Dirk R. Rehn. (2020) Complex excited state polarizabilities in the ADC/ISR framework. The Journal of Chemical Physics 153:7.
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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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Barbara Marchetti, Tolga N. V. Karsili & Michael N. R. Ashfold. (2019) Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry . Physical Chemistry Chemical Physics 21:26, pages 14418-14428.
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Esther Heid, András Szabadi & Christian Schröder. (2018) Quantum mechanical determination of atomic polarizabilities of ionic liquids. Physical Chemistry Chemical Physics 20:16, pages 10992-10996.
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Esther Heid, Patricia A. Hunt & Christian Schröder. (2018) Evaluating excited state atomic polarizabilities of chromophores. Physical Chemistry Chemical Physics 20:13, pages 8554-8563.
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Kaushik D. Nanda & Anna I. Krylov. (2016) Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks. The Journal of Chemical Physics 145:20.
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Tapas Haldar & Sayan Bagchi. (2016) Electrostatic Interactions Are Key to C═O n-π* Shifts: An Experimental Proof. The Journal of Physical Chemistry Letters 7:12, pages 2270-2275.
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Šimon Budzák, Adéle D. Laurent, Christian Laurence, Miroslav Medved’ & Denis Jacquemin. (2016) Solvatochromic Shifts in UV–Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N -Oxide . Journal of Chemical Theory and Computation 12:4, pages 1919-1929.
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Aparna Shastri & Param Jeet Singh. (2016) Vibrational modes in excited Rydberg states of acetone: A computational study. Journal of Quantitative Spectroscopy and Radiative Transfer 173, pages 92-105.
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Ambigapathy Suvitha & Natarajan Sathiyamoorthy Venkataramanan. (2015) DFT calculations on polarizabilities and hyperpolarizabilities for the neutral and anionic yttrium oxide clusters. Journal of Theoretical and Computational Chemistry 14:07, pages 1550049.
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Indrek Renge. (2015) Solvent Induced Transformations of n−π* Absorption in Formaldehyde, Acetaldehyde, and Acetone. The Journal of Physical Chemistry A 119:32, pages 8599-8610.
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Miroslav Medveď, Šimon Budzák & Tadeusz Pluta. (2015) Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects. Theoretical Chemistry Accounts 134:6.
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Šimon Budzák, Miroslav Medved′, Benedetta Mennucci & Denis Jacquemin. (2014) Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model. The Journal of Physical Chemistry A 118:30, pages 5652-5656.
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O.V. Prezhdo, V.V. Zubkova, K. Olan & V.V. Prezhdo. (2013) A simple model for prediction of dipole moments of isolated molecules. Journal of Molecular Structure 1053, pages 141-149.
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Joanna Bednarska, Agnieszka Roztoczyńska, Wojciech Bartkowiak & Robert Zaleśny. (2013) Comparative assessment of density functionals for excited-state dipole moments. Chemical Physics Letters 584, pages 58-62.
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Jana Fišanová, Ivan Černušák & Vladimír Kellö. (2012) Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity. Journal of Molecular Modeling 18:10, pages 4751-4759.
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