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CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states
Title CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (25%) UMBFP05 - Katedra informatiky
Co-authors Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Source document Molecular Physics. Vol. 110, no. 18 (2012), pp. 2219-2237. - Abingdon : Taylor & Francis Group, 2012 Keywords acetón dipólový moment excitované stavy acetone dipole moment excited states Headings Geogr. 3 53 Language English Country United States of America systematics 53 Public work category ADC No. of Archival Copy 33757 Repercussion category PREZHDO, O.V. - ZUBKOVA, V.V. - OLAN, K. - PREZHDO, V.V. A simple model for prediction of dipole moments of isolated molecules. In Journal of molecular structure. ISSN 0022-2860, 2013, vol. 1053, pp. 141-149.
BEDNARSKA, Joanna - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech - ZALESNY, Robert. Comparative assessment of density functionals for excited-state dipole moments. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 584, pp. 58-62.
HEAD-GORDON, M. Untitled. In Molecular physics. ISSN 0026-8976, 2013, vol. 111, no. 5, p. 605.
FISANOVA, Jana - CERNUSAK, Ivan - KELLOE, Vladimir. Ab initio calculations of molecular properties of low-lying electronic states of 2-cyclopenten-1-one link with biological activity. In Journal of molecular modeling. ISSN 1610-2940, 2012, vol. 18, no. 10, pp. 4751-4759.
BUDZÁK, Šimon - MEDVEĎ, Miroslav - MENNUCCI, Benedetta - JACQUEMIN, Denis. Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 30, pp. 5652-5656.
MEDVEĎ, Miroslav - BUDZÁK, Šimon - PLUTA, Tadeusz. Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects. In Theoretical chemistry accounts. ISSN 1432-881X, 2015, vol. 134, no. 6, pp. [1-14].
RENGE, Indrek. Solvent induced transformations of n-pi* absorption in formaldehyde, acetaldehyde, and acetone. In Journal of physical chemistry A. ISSN 1089-5639, 2015, vol. 119, no. 32, pp. 8599-8610.
SUVITHA, Ambigapathy - VENKATARAMANAN, Natarajan Sathiyamoorthy. DFT calculations on polarizabilities and hyperpolarizabilities for the neutral and anionic yttrium oxide clusters. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2015, vol. 14, no. 7, art. no. 1550049.
SHASTRI, Aparna - SINGH, Param Jeet. Vibrational modes in excited Rydberg states of acetone : a computational study. In Journal of quantitative spectroscopy & radiative transfer. ISSN 0022-4073, 2016, vol. 173, pp. 92-105.
BUDZAK, Simon - LAURENT, Adele D. - LAURENCE, Christian - MEDVED, Miroslav - JACQUEMIN, Denis. Solvatochromic shifts in UV-Vis absorption spectra : the challenging case of 4-Nitropyridine N-Oxide. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1919-1929.
HALDAR, Tapas - BAGCHI, Sayan. Electrostatic interactions are key to C=O n-pi* shifts : an experimental proof. In Journal of physical chemistry letters. ISSN 1948-7185, 2016, vol. 7, no. 12, pp. 2270-2275.
NANDA, Kaushik D. - KRYLOV, Anna I. 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. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 20.
HEID, Esther - SZABADI, Andras - SCHROEDER, Christian. Quantum mechanical determination of atomic polarizabilities of ionic liquids. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 16, pp. 10992-10996.
LOOS, Pierre-Francois - LIPPARINI, Filippo - BOGGIO-PASQUA, Martial - SCEMAMA, Anthony - JACQUEMIN, Denis. A mountaineering strategy to excited states : highly accurate energies and benchmarks for medium sized molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 3, pp. 1711-1741.
SCHEURER, Maximilian - FRANSSON, Thomas - NORMAN, Patrick - DREUW, Andreas - REHN, Dirk R. Complex excited state polarizabilities in the ADC/ISR framework. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 7, pp. 1-22.
MA, Junyang - COUDERT, L. H. - BILLARD, F. - BOURNAZEL, M. - LAVOREL, B. - WU, Jian - MAROULIS, G. - HARTMANN, J-M - FAUCHER, O. Echo-assisted impulsive alignment of room-temperature acetone molecules. In Physical review research. ISSN 2643-1564, 2021, vol. 3, no. 2, pp. [1-13].
SHARIPOV, Alexander S. - PELEVKIN, Alexey - LOUKHOVITSKI, Boris. A simple semiempirical model for the static polarizability of electronically excited atoms and molecules. In Chinese physics B. ISSN 1674-1056, 2023, vol. 32, no. 4, pp. 1-12.
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