Theoretical studies of molecular ions. Vertical ionization potentials of hydrogen fluoride

1974 ◽  
Vol 61 (7) ◽  
pp. 2670-2674 ◽  
Author(s):  
Wesley D. Smith ◽  
Tsung‐Tai Chen ◽  
Jack Simons
Keyword(s):  
Hydrogen Fluoride ◽  
Molecular Ions ◽  
Ionization Potentials ◽  
Theoretical Studies ◽  
Vertical Ionization Potentials

THEORETICAL STUDIES ON PHOTOIONIZATION OF GUANINE TAUTOMERS AND INTERCONVERSION OF CATION RADICALS

2009 ◽  
Vol 08 (06) ◽  
pp. 1103-1115 ◽  
Author(s):  
LIDONG ZHANG ◽  
YANG PAN ◽  
FEI QI
Keyword(s):  
Ground State ◽  
Transition Process ◽  
Ionization Potentials ◽  
Ionization Process ◽  
Theoretical Studies ◽  
Cation Radicals ◽  
Planar Structures ◽  
Vertical Ionization Potentials ◽  
Neutral Ground ◽  
Good Agreement

The G3MP2B3 and P3 methods have been used to calculate the adiabatic and vertical ionization potentials (IPs) of the eight most stable tautomers of guanine. The calculated energy discrepancy between adiabatic and vertical IPs are in good agreement with the changes in geometry from neutral ground state to stable cation radicals. The geometries of imino-oxo form tautomers have no obvious change in the ionization process, which results in less energy discrepancy between vertical and adiabatic IPs. In the ionization process, the geometries of the amino-oxo and amino-hydroxy form tautomers change from nonplanar to planar structures. Hence the amino-oxo and amino-hydroxy form tautomers have larger energy discrepancy between vertical and adiabatic IPs. Further studies on the interconversion of the cation radicals shed further light on the transition process between the cation radicals and the main pathways are the hydrogen migrations and internal rotations of hydroxy (OH) and imino (NH) groups. The barriers of hydrogen rotations are lower than those of hydrogen migrations. Furthermore, the barriers for the hydrogen migrations between two rings are higher, which are about 3.0 eV.

SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials

1978 ◽  
Vol 48 (1) ◽  
pp. 47-57 ◽  
Author(s):  
Hans-Lothar Hase ◽  
G�nther Lauer ◽  
Karl-Wilhelm Schulte ◽  
Armin Schweig
Keyword(s):  
Ionization Potentials ◽  
Valence Shell ◽  
Vertical Ionization Potentials

Vertical Ionization Potentials of Alkoxides in Solution

1994 ◽  
Vol 67 (2) ◽  
pp. 360-362 ◽  
Author(s):  
Kanna Sakai ◽  
Iwao Watanabe ◽  
Yu Yokoyama
Keyword(s):  
Ionization Potentials ◽  
Vertical Ionization Potentials
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