Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
113 (2000), S. 5228-5234
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A three-dimensional potential energy function (PEF) of the 2A1 electronic ground state of C2B has been generated by electronic structure calculations. The PEF possesses a minimum in an isosceles triangular structure which lies 2204 cm−1 below two equivalent minima having linear equilibrium geometry. The barrier height between the minima relative to the triangular structure has been calculated to the 2383 cm−1. The nuclear motion problem has been solved variationally in Jacobi coordinates for J=0 and 1. Ten vibrational states of A1 and nine of B2 symmetry are calculated to lie below the linear minima. The permutational splitting between the (000)+ and (000)− states in the linear 12C2 11B has been calculated to be 0.064 cm−1, in 12C13C11B this is 0.530 cm−1. Above the energy of the barrier to linearity there are large amplitude vibrations with triangular structure character. In the dense stack of such states vibrational modes of the linear structure are discernible, including their permutational splittings. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1290011
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