RT Journal Article
T1 Vibrational energies of PH3 calculated variationally at the complete basis set limit
A1 Ovsyannikov, Roman I.
A1 Thiel, Walter
A1 Yurchenko, Sergei N.
A1 Carvajal Zaera, Miguel
A1 Jensen, Per
K1 Química física y teórica
K1 Química cuántica
AB The potential energy surface for the electronic ground state of PH3 was calculated at the CCSD(T) level using aug-cc-pV(Q+d)Z and aug-cc-pVQZ basis sets for P and H, respectively, with scalar relativistic corrections included. A parametrized function was fitted through these ab initio points, and one parameter of this function was empirically adjusted. This analytical PES was employed in variational calculations of vibrational energies with the newly developed program TROVE. The convergence of the calculated vibrational energies with increasing vibrational basis set size was improved by means of an extrapolation scheme analogous to the complete basis set limit schemes used in ab initio electronic structure calculations. The resulting theoretical energy values are in excellent agreement with the available experimentally derived values.
PB American Institute of Physics
SN 1089-7690
YR 2008
FD 2008-07
LK http://hdl.handle.net/10272/5417
UL http://hdl.handle.net/10272/5417
LA eng
NO Ovsyannikov, R.I., Thiel, W., Yurchenko, S.N., Carvajal Zaera, M., Jensen, P.: "Vibrational energies of PH3 calculated variationally at the complete basis set limit".  Journal of Chemical Physics.Vol. 129, n. 4. 2008. ISSN 1089-7690
DS Repositorio Institucional de la Universidad de Huelva
RD 1 jun 2026