Electronic control of molecular configuration instability via vibronic coupling. pseudo jahn-teller stabilization of vertically excited states of F2CO, N2H2 and H2C2O molecules
Închide
Conţinutul numărului revistei
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
EXPORT metadate:
Google Scholar
Crossref
CERIF

DataCite
Dublin Core
Chemistry Journal of Moldova
Numărul 2(9) / 2014 / ISSN 1857-1727 /ISSNe 2345-1688

Electronic control of molecular configuration instability via vibronic coupling. pseudo jahn-teller stabilization of vertically excited states of F2CO, N2H2 and H2C2O molecules
DOI:https://doi.org/10.19261/cjm.2014.09(2).12
CZU: 547+544.7

Pag. 80-89

Gorinchoy Natalia
 
Institute of Chemistry of the Academy of Sciences of Moldova
 
 
Disponibil în IBN: 16 martie 2015


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.

Cuvinte-cheie
pseudo Jahn-Teller effect, stereochemistry, excited states, carbonyl fl uoride