Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides

2013 ◽  
Vol 1009 ◽  
pp. 86-93 ◽  
Author(s):  
María P. Badenes ◽  
María E. Tucceri ◽  
Carlos J. Cobos
Keyword(s):  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Molecular Conformations

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

1988 ◽  
Vol 89 (1) ◽  
pp. 360-366 ◽  
Author(s):  
Brent H. Besler ◽  
Gustavo E. Scuseria ◽  
Andrew C. Scheiner ◽  
Henry F. Schaefer
Keyword(s):  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Coupled Cluster ◽  
Double Excitation ◽  
Ccsd Method

scholarly journals A theoretical study on the interaction of dinitrogen with rhodium

1994 ◽  
Vol 72 (3) ◽  
pp. 519-522
Author(s):  
T.H. Fang ◽  
M.L. McKee ◽  
S. D. Worley
Keyword(s):  
Binding Energy ◽  
Specific Surface ◽  
Ab Initio ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Surface Species ◽  
Ftir Studies ◽  
Future Work

Ab initio theoretical computations have been performed for RhN2, Rh+N2, Rh(N2)2, and Rh+(N2)2 species. The computed vibrational frequencies and binding-energy trends are in qualitative accord with prior FTIR studies of N2 interacting with supported Rh films. Computations of the type described herein should be useful in aiding the assignment of observed infrared bands to specific surface species in future work.

Sign in / Sign up

Export Citation Format

Share Document