Počet záznamů: 1
Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid
- 1.0342839 - ÚOCHB 2011 RIV US eng J - Článek v odborném periodiku
Paulson, L. O. - Kaminský, Jakub - Anderson, D. T. - Bouř, Petr - Kubelka, J.
Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C=O Stretching States of trans-Formic Acid.
Journal of Chemical Theory and Computation. Roč. 6, č. 3 (2010), s. 817-827. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA ČR GA202/07/0732; GA AV ČR IAA400550702
Grant ostatní: CAREER(US) 0846140; AV ČR(CZ) M200550902
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: dipole moments * theoretical modelling * vibrational averaging
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 5.138, rok: 2010
Dipole moments for the ν3 ground (v=0) and excited (v=1, 2, 3, and 4) anharmonic vibrational states in trans-FA were investigated using two different approaches: a single mode approximation, where the vibrational states are obtained from the solution of the one-dimensional Schrodinger equation for the harmonic normal coordinate, and a limited vibrational configuration interaction (VCI) approximation.
Trvalý link: http://hdl.handle.net/11104/0185461
Počet záznamů: 1