Theoretical Study of Structures and Ring-Puckering Potential Energy Functions of Bicylo[3.1.0]hexane and Related Molecules

2018 ◽  
Vol 122 (28) ◽  
pp. 5970-5977
Author(s):  
Esther J. Ocola ◽  
Lauren A. Wieding ◽  
Stephen Adams ◽  
Jaan Laane
Keyword(s):  
Potential Energy ◽  
Theoretical Study ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Ring Puckering

Theoretical Study of the A2Σ+-X2Π Transition of CCO-

2001 ◽  
Vol 66 (7) ◽  
pp. 983-990 ◽  
Author(s):  
Céline Léonard ◽  
Dietmar Panten ◽  
Pavel Rosmus ◽  
Muriel Wyss ◽  
John P. Maier
Keyword(s):  
Absorption Spectrum ◽  
Potential Energy ◽  
Theoretical Study ◽  
Three Dimensional ◽  
Rotational Constant ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Variational Calculations ◽  
Rovibrational States ◽  
Highly Correlated

Three-dimensional potential energy functions have been generated for the A2Σ+ electronic state of C2O- using highly correlated electronic multi-reference configuration interaction wavefunctions. These were employed in variational calculations of the rovibrational states. The rotational constant has been calculated as Be = 0.3960 cm-1, with ReCO = 1.240 Å and ReCC = 1.244 Å. Rovibrational levels for J = 0 and 1 are reported for energies up to about 4 800 cm-1. Only weak anharmonic resonances are found in this energy region. The theoretically predicted A2Σ+←X2Π absorption spectrum is found to be in excellent agreement with the observed one in a neon matrix.

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
Sign in / Sign up

Export Citation Format

Share Document