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Articolul precedent |
Articolul urmator |
1049 6 |
Ultima descărcare din IBN: 2021-10-01 15:12 |
Căutarea după subiecte similare conform CZU |
547+544.7 (1) |
Chimie organică (484) |
Chimia fenomenelor de suprafaţă şi a coloidelor (68) |
SM ISO690:2012 GORINCHOY, Natalia. Electronic control of molecular configuration instability via vibronic coupling. pseudo jahn-teller stabilization of vertically excited states of F2CO, N2H2 and H2C2O molecules. In: Chemistry Journal of Moldova, 2014, nr. 2(9), pp. 80-89. ISSN 1857-1727. DOI: https://doi.org/10.19261/cjm.2014.09(2).12 |
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Chemistry Journal of Moldova | ||||||
Numărul 2(9) / 2014 / ISSN 1857-1727 /ISSNe 2345-1688 | ||||||
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DOI:https://doi.org/10.19261/cjm.2014.09(2).12 | ||||||
CZU: 547+544.7 | ||||||
Pag. 80-89 | ||||||
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Rezumat | ||||||
Abstract. The pseudo Jahn-Teller effect is employed to explain the origin of distortions of carbonyl fl uoride, diazene and ketene molecules in the lowest singlet and triplet excited states. The ground state and the excited electronic
states of considered molecules were calculated by ab initio SCF CI method with the use of the 631G-type basis set. The corresponding pseudo Jahn-Teller coupling constants are estimated by fi tting the ab initio data for the adiabatic potential curves of the molecules to the general formula, obtained from the vibronic theory. With these data an explanation of both the larger instability of the triplet xcited states as compared with the singlet ones and the elongation of the corresponding bond distances in the excited states is obtained. |
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Cuvinte-cheie pseudo Jahn-Teller effect, stereochemistry, excited states, carbonyl fl uoride |
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