RT Journal Article
T1 The Potential Energy Surface of CO2 from an algebraic approach
A1 Sánchez Castellanos, M.
A1 Lemus, R.
A1 Carvajal Zaera, Miguel
A1 Pérez Bernal, Francisco
AB The potential energy surface (PES) for the ground state of the 12C16O2 molecule is estimated through an algebraic approach basedon unitary groups.It is shownthat a purely algebraic approachmaylead to a unphysical surface even when the fit turns out to be of aremarkable high quality.The vibrational description is obtained inthe framework of the U(2) × U(3) × U(2) model, where the U(2)algebras are associated with the CO bond stretching and the U(3)algebra with the OCO bending. The algebraic representation ofthe Hamiltonian is obtained through the connection between thecoordinates and momenta and the generators of the dynamicalalgebra. It is shown that through this connection it is possible tochoose the appropriate set of spectroscopic parameters leadingto the right PES. The fit from which the PES is estimated involves101 energy levels with an standard deviation of RMS = 0.53 cm−1.
PB Wiley-Blackwell
SN 0020-7608
SN 1097-461X (en línea)
YR 2012
FD 2012-05
LK http://hdl.handle.net/10272/6569
UL http://hdl.handle.net/10272/6569
LA eng
NO Sánchez Castellanos, M., Lemus, R., Carvajal Zaera, M., Pérez Bernal, F.: "The Potential Energy Surface of CO2 from an Algebraic Approach". International Journal of Quantum Chemistry . Vol. 112, n. 21, pág. 3498–3507 (2012). ISSN 0020-7608
DS Repositorio Institucional de la Universidad de Huelva
RD 29 may 2026