2ND-ORDER DENSITY-FUNCTIONAL CALCULATIONS OF THE MGFH POTENTIAL-ENERGY SURFACE

Authors
SANZ V AGUADO A PANIAGUA M
Citation
V. Sanz et al., 2ND-ORDER DENSITY-FUNCTIONAL CALCULATIONS OF THE MGFH POTENTIAL-ENERGY SURFACE, Journal of molecular structure. Theochem, 426, 1998, pp. 165-169
Citations number
49
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
426
Year of publication
1998
Pages
165 - 169
Database
ISI
SICI code
0166-1280(1998)426:<165:2DCOTM>2.0.ZU;2-3
Abstract
Second-order density functional methods are used to introduce the elec tron correlation in Two-Configuration Direct Minimization (TCDM) ab in itio electronic energy calculations of the ground state ((1)A') three- dimensional MgFH potential energy surface (PES). The MgFH PES obtained here presents a good qualitative agreement with respect to previously reported MgFH PES, except for an important quantitative reduction (ab out 20%) of the transition state height. (C) 1998 Elsevier Science B.V .