Variational method for the calculation of the vibrational structure of the electronic spectra of polyatomic molecules. II

1993 ◽  
Vol 34 (1) ◽  
pp. 130-136
Author(s):  
V. I. Baranov ◽  
L. A. Gribov ◽  
D. Yu. Zelenstov
Keyword(s):  
Variational Method ◽  
Electronic Spectra ◽  
Vibrational Structure ◽  
Polyatomic Molecules

Variational method for the calculation of the vibrational structure of the electronic spectra of polyatomic molecules. I

1993 ◽  
Vol 34 (1) ◽  
pp. 124-129
Author(s):  
V. I. Baranov ◽  
L. A. Gribov ◽  
D. Yu. Zelentsov
Keyword(s):  
Variational Method ◽  
Electronic Spectra ◽  
Vibrational Structure ◽  
Polyatomic Molecules

The electronic spectra of phenyl radicals

1965 ◽  
Vol 287 (1411) ◽  
pp. 457-470 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Electronic Absorption ◽  
Ground State ◽  
Electronic Spectra ◽  
Flash Photolysis ◽  
Visible Region ◽  
Electronic Configuration ◽  
Vibrational Structure ◽  
Fundamental Frequencies

An electronic absorption spectrum, attributed to phenyl, has been observed in the visible region with origin at 18 908 cm -1 after flash photolysis of benzene and halogenobenzenes. Similar spectra of fluoro, chloro and bromo phenyl are observed after flash photolysis of disubstituted benzenes. The vibrational structure of the phenyl spectrum has been analysed in terms of two fundamental frequencies at 571 and 896 cm -1 which correspond to the e 2 g and a 1 g frequencies of the B 2 u state of benzene. The ground state of phenyl has a π 6 n electronic configuration and the observed transition is interpreted as 2 A 1 → 2 B 1 resulting from a π → n excitation.

Vibrational Structure in the Electronic Spectra of C60 and Fullerene Derivatives as Studied by Time-Dependent Density Functional Theory

2019 ◽  
Vol 2 (12) ◽  
pp. 121-132
Author(s):  
Alexey A. Popov ◽  
Vitaly Korepanov ◽  
Vladimir M. Senyavin ◽  
Sergey Troyanov ◽  
B. S. Razbirin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Spectra ◽  
Density Functional ◽  
Vibrational Structure ◽  
Time Dependent ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Dependent Density

Molecular Vibrations in the Exciton Theory for Molecular Aggregates. V. Electronic Spectra of Weakly-coupled Systems

1963 ◽  
Vol 16 (3) ◽  
pp. 315 ◽  
Author(s):  
EG McRae
Keyword(s):  
Electronic Spectra ◽  
Fluorescence Spectra ◽  
Vibrational Structure ◽  
Coupled Systems ◽  
Quantum Yields ◽  
Molecular Aggregates ◽  
Relative Quantum ◽  
Electronically Excited ◽  
Anthracene Crystal ◽  
Theoretical Results

The theory of the gross vibrational structure in the electronic spectra of molecular aggregates is developed for the case of weak intermolecular interaction. The electronically excited states are represented by a set of m-m functions corrected to first order as described in Part IV of this series. An explicit treatment is given for aggregates with two molecules per unit cell. Formulae are obtained for the relative vibronic intensities, splittings, and polarization ratios in absorption spectra, and for relative quantum yields and polarization ratios in fluorescence spectra. The theoretical results are compared with those of the E-V coupling theory developed in Parts II and III. On the basis of this comparison, a general equation is put forward to relate the theoretical crystal splitting (i.e. the splitting for a rigid model) to observed polarization ratios in spectra. The theoretical results are compared with the observed vibrational structure in the 3800 Ǻ band system of anthracene crystal. The crystal splitting calculated from the observed polarization ratios is 380 cm-1. The theory accounts, within the rather large experimental error, for the observed variations of polarization ratio in both the absorption and the fluorescence spectra of anthracene crystal.

ChemInform Abstract: ELECTRONIC SPECTRA OF POLYATOMIC MOLECULES WITH RESOLVED INDIVIDUAL ROTATIONAL TRANSITIONS: BENZENE

1982 ◽  
Vol 13 (5) ◽  
Author(s):  
E. RIEDLE ◽  
H. J. NEUSSER ◽  
E. W. SCHLAG
Keyword(s):  
Electronic Spectra ◽  
Polyatomic Molecules ◽  
Rotational Transitions

Electronic Spectra of Polyatomic Molecules—A Brief Survey

1965 ◽  
Vol 43 (10) ◽  
pp. S18-S23 ◽  
Author(s):  
D. A. Ramsay
Keyword(s):  
Electronic Spectra ◽  
Polyatomic Molecules

The influence of finite lifetime of electronic states on the vibrational structure of molecular electronic spectra

1979 ◽  
Vol 44 (1) ◽  
pp. 33-44 ◽  
Author(s):  
F. Kaspar ◽  
W. Domcke ◽  
L.S. Cederbaum
Keyword(s):  
Electronic Spectra ◽  
Electronic States ◽  
Vibrational Structure ◽  
Molecular Electronic

Fine vibrational structure in core‐to‐bound spectra of polyatomic molecules

1994 ◽  
Vol 101 (7) ◽  
pp. 5500-5514 ◽  
Author(s):  
M. P. de Miranda ◽  
J. A. Beswick ◽  
P. Parent ◽  
C. Laffon ◽  
G. Tourillon ◽  
...  
Keyword(s):  
Vibrational Structure ◽  
Polyatomic Molecules
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