Franck-Condon simulation of the photoelectron spectrum of AsCl2and the photodetachment spectrum of AsCl 2− employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl2

2011 ◽  
Vol 32 (8) ◽  
pp. 1648-1660 ◽  
Author(s):  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
Foo-Tim Chau ◽  
John M. Dyke
Keyword(s):  
Potential Energy ◽  
Photoelectron Spectrum ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Franck Condon ◽  
Photodetachment Spectrum

Rovibronic States in the X2Π State of the CCS− Anion

2003 ◽  
Vol 217 (3) ◽  
pp. 231-240 ◽  
Author(s):  
D. Panten ◽  
G. Chambaud ◽  
P. Rosmus ◽  
E. Riaplov ◽  
J. P. Maier
Keyword(s):  
Ground State ◽  
Three Dimensional ◽  
Equilibrium Geometry ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Condon Factors ◽  
Franck Condon ◽  
Electronic Affinity ◽  
Electronic Ground ◽  
Photodetachment Spectrum

AbstractThree-dimensional potential energy functions have been generated ab initio for the X2Π electronic ground state of CCS− and used in variational Renner–Teller calculations including electron spin. Rovibronic levels (J=P) for J≤5/2 are given for energies up to 4000cm−1. The pattern of the levels is compared with that of CCO−. In the case of CCS− the quartic force fields, equilibrium geometry, electric dipole moment, the electronic affinity and the Franck–Condon factors for the X2Π(CCS−) → X3Σ− (CCS) photodetachment spectrum are calculated.

Potential energy functions for the ground state surfaces of SO2 and S2O

1985 ◽  
Vol 56 (4) ◽  
pp. 839-851 ◽  
Author(s):  
J.N. Murrell ◽  
W. Craven ◽  
M. Vincent ◽  
Z.H. Zhu
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions

scholarly journals Reconstructing potential energy functions from simulated force-induced unbinding processes

1997 ◽  
Vol 73 (3) ◽  
pp. 1281-1287 ◽  
Author(s):  
M. Balsera ◽  
S. Stepaniants ◽  
S. Izrailev ◽  
Y. Oono ◽  
K. Schulten
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Simulated Force

Relationships Among Potential-Energy Functions

2004 ◽  
Vol 36 (2) ◽  
pp. 161-165 ◽  
Author(s):  
Francisco M. Fernández ◽  
Eduardo A. Castro
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions
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