ISSN:
1432-2234
Keywords:
FSGO Calculations
;
Third-row hydrides
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A series ofab initio calculations using the FSGO method and including geometry optimizations are reported for the lowest singlet states of KH, CaH2, ScH, ScH3, TiH4, VH3, CrH2, and MnH. Both core and valence orbital exponents are shown to vary systematically. The description of theM-shell electrons is uneven, in thatp orbitals are more accurately described than the 3s orbital. The bond angles of VH3 and CrH2 are predicted to be unexpectedly large (94.1° and 103.1°, respectively). Orbital energies, bond lengths and angles, dipole moments, and electron populations are reported for all systems.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01178073
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