NAGIOS: RODERIC FUNCIONANDO

The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory

Repositori DSpace/Manakin

Valencià Castellano

Inici
Investigació
e-prints
22 - Física
Visualitza element

IMPORTANT: Aquest repositori està en una versió antiga des del 3/12/2023. La nova instal.lació está en https://roderic.uv.es/

The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory

Mostra el registre complet de l'element

Visualització (1.301Mb)

Pou Amérigo, Rosendo; Merchán Bonete, Manuela; Nebot Gil, Ignacio José; Malmqvist, Per-Ake; Roos, Björn O.

Aquest document és un/a article, creat/da en: 1994

Este documento está disponible también en : http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000101000006004893000001&idtype=cvips&prog=normal&doi=10.1063/1.467411

The performance of multiconfigurational second order perturbation theory has been analyzed for the description of the bonding in CuH, Cu2, NiH, and Ni2. Large basis sets based on atomic natural orbitals (ANOS) were employed. The effects of enlarging the active space and including the core‐valence correlation contributions have also been analyzed. Spectroscopic constants have been computed for the corresponding ground state. The Ni2 molecule has been found to have a 0+g ground state with a computed dissociation energy of 2.10 eV, exp. 2.09 eV, and a bond distance of 2.23 Å. The dipole moments of NiH and CuH are computed to be 2.34 (exp. 2.4±0.1) and 2.66 D, respectively.

Veure al catàleg Trobes