| 001 | 28420 | ||
| 005 | 20180210124605.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1135/cccc20030447 |
| 024 | 7 | _ | |2 WOS |a WOS:000181709100002 |
| 037 | _ | _ | |a PreJuSER-28420 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Chemistry, Multidisciplinary |
| 100 | 1 | _ | |a doMonte, S. A. |b 0 |0 P:(DE-HGF)0 |
| 245 | _ | _ | |a MR-CISD and MR-AQCC calculation of excited states of Malonaldehyde: Geometry optimizations using analytical energy gradient methods and a systematic investigation of reference configuration sets |
| 260 | _ | _ | |a Prague |b Institute of Organic Chemistry and Biochemistry, Prague |c 2003 |
| 300 | _ | _ | |a 447 - 462 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Collection of Czechoslovak Chemical Communications |x 0010-0765 |0 9914 |v 68 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a Extended MR-CISD and MR-AQCC calculations have been performed on the ground state and the first two excited states of malonaldehyde. Full geometry optimizations have been carried for C-s and C-2v structures both at MR-CISD and MR-AQCC levels. Vertical and minimum-to-minimum excitation energies and oscillator strengths have been computed. Systematic studies have been undertaken concerning several types of reference spaces. Agreement with the experimental 0-0 transition energy to the S-1 state (expt. 3.50 eV, calc. 3.56 eV) and for the vertical excitation to S-2 (expt. band maximum 4.71 eV, best estimate 4.86 eV) is very good. In agreement with the CASSCF/CASPT2 results by Sobolewski and Domcke (J. Phys. Chem. A 1999, 103, 4494), we find that the hydrogen bond in malonaldehyde is weakened by excitation to the S-1 state. The barrier for proton transfer in the S-1 state is increased in comparison with the ground state. |
| 536 | _ | _ | |a Betrieb und Weiterentwicklung des Höchstleistungsrechners |c I03 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK254 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a excited states |
| 653 | 2 | 0 | |2 Author |a multireference configuration interaction |
| 653 | 2 | 0 | |2 Author |a proton transfer |
| 653 | 2 | 0 | |2 Author |a hydrogen bond |
| 653 | 2 | 0 | |2 Author |a malonaldehyde |
| 653 | 2 | 0 | |2 Author |a ab initio calculations |
| 700 | 1 | _ | |a Dallos, M. |b 1 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Müller, T. |b 2 |u FZJ |0 P:(DE-Juel1)132204 |
| 700 | 1 | _ | |a Lischka, H. |b 3 |0 P:(DE-HGF)0 |
| 773 | _ | _ | |a 10.1135/cccc20030447 |g Vol. 68, p. 447 - 462 |p 447 - 462 |q 68<447 - 462 |0 PERI:(DE-600)1474956-7 |t Collection of Czechoslovak chemical communications |v 68 |y 2003 |x 0010-0765 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1135/cccc20030447 |
| 909 | C | O | |o oai:juser.fz-juelich.de:28420 |p VDB |
| 913 | 1 | _ | |k I03 |v Betrieb und Weiterentwicklung des Höchstleistungsrechners |l Wissenschaftliches Rechnen |b Information |0 G:(DE-Juel1)FUEK254 |x 0 |
| 914 | 1 | _ | |y 2003 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |k ZAM |l Zentralinstitut für Angewandte Mathematik |d 31.12.2007 |g ZAM |0 I:(DE-Juel1)VDB62 |x 0 |
| 970 | _ | _ | |a VDB:(DE-Juel1)22025 |
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| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
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