Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states

2003 ◽  
Vol 96 (6) ◽  
pp. 589-597 ◽  
Author(s):  
Eugeniy K. Dolgov ◽  
Vadim A. Bataev ◽  
Vladimir I. Pupyshev ◽  
Igor A. Godunov
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Excited Singlet ◽  
Structure And Dynamics

VUV FRAGMENTATION OF SOME HYDROFLUOROCARBON CATIONS STUDIED USING COINCIDENCE TECHNIQUES

2002 ◽  
Vol 09 (01) ◽  
pp. 153-158 ◽  
Author(s):  
WEIDONG ZHOU ◽  
D. P. SECCOMBE ◽  
R. Y. L. CHIM ◽  
R. P. TUCKETT
Keyword(s):  
Kinetic Energy ◽  
Ab Initio ◽  
Ground State ◽  
Lower Energy ◽  
Lone Pair ◽  
Electronic States ◽  
Photoelectron Spectra ◽  
Highest Occupied Molecular Orbital ◽  
Impulsive Model ◽  
Lone Pair Electrons

Threshold photoelectron–photoion coincidence (TPEPICO) spectroscopy has been used to investigate the decay dynamics of the valence electronic states of the parent cation of several hydrofluorocarbons (HFC), based on fluorine-substituted ethane, in the energy range 11–25 eV. We present data for CF 3– CHF 2, CF 3– CH 2 F , CF 3– CH 3 and CHF 2– CH 3. The threshold photoelectron spectra (TPES) of these molecules show a common feature of a broad, relatively weak ground state, associated with electron removal from the highest-occupied molecular orbital (HOMO) having mainly C–C σ-bonding character. Adiabatic and vertical ionisation energies for the HOMO of the four HFCs are presented, together with corresponding values from ab initio calculations. For those lower-energy molecular orbitals associated with non-bonding fluorine 2pπ lone pair electrons, these electronic states of the HFC cation decay impulsively by C–F bond fission with considerable release of translational kinetic energy. Appearance energies are presented for formation of the daughter cation formed by such a process (e.g. CF 3– CHF +), together with ab initio energies of the corresponding dissociation channel (e.g. CF 3– CHF + + F ). Values for the translational kinetic energy released are compared with the predictions of a pure-impulsive model.

Vibrational potentials of the low frequency out‐of‐plane motion in the ground and excited singlet electronic states of 9,10‐dihydrophenanthrene

1992 ◽  
Vol 96 (10) ◽  
pp. 7229-7236 ◽  
Author(s):  
Marek Z. Zgierski ◽  
Francesco Zerbetto ◽  
Young‐Dong Shin ◽  
Edward C. Lim
Keyword(s):  
Low Frequency ◽  
Electronic States ◽  
Plane Motion ◽  
Excited Singlet ◽  
Out Of Plane
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