Atomic Natural Orbital (ANO) Basis Sets for Quantum Chemical Calculations

1991 ◽  
pp. 301-373 ◽  
Author(s):  
Jan Almlöf ◽  
Peter R. Taylor
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

The harmonic frequencies of benzene. A case for atomic natural orbital basis sets

1997 ◽  
Vol 275 (3-4) ◽  
pp. 414-422 ◽  
Author(s):  
Jan M.L. Martin ◽  
Peter R. Taylor ◽  
Timothy J. Lee
Keyword(s):  
Basis Sets ◽  
Natural Orbital ◽  
Harmonic Frequencies ◽  
Orbital Basis ◽  
Atomic Natural Orbital

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2) ◽  
pp. 87 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Björn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Atomic natural orbital basis sets for transition metals

1993 ◽  
Vol 86 (1-2) ◽  
pp. 13-24 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Peter R. Taylor
Keyword(s):  
Transition Metals ◽  
Basis Sets ◽  
Natural Orbital ◽  
Orbital Basis ◽  
Atomic Natural Orbital

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2-3) ◽  
pp. 87-114 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Bj�rn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Complexes of SiH\(_2^{2+}\) with Carbodiphosphorane and Analogues {E(PPh\(_3\))\(_2\)} (E = C – Pb) in Unusual Bonding Mode

2014 ◽  
Vol 23 (4) ◽  
Author(s):  
Tat Van Pham
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Significant Contribution ◽  
Phenyl Group ◽  
Basis Sets ◽  
Group 14 ◽  
Bonding Analysis ◽  
Equilibrium Geometries ◽  
Bonding Mode

Quantum chemical calculations at the BP86 level with various basis sets (SVP, TZVPP) were carried out for complexes of carbodiphosphorane analogues E(PPh3)2 with E = C–Pb. The equilibrium geometries of the complexes [SiH22+–{E(PPh3)2}] (Si2+-1E) possess the carbodiphosphorane ligand 1C is slightly bonded in a tilted way to SiH22+ in the complex Si2+-1C, whereas the heavier group-14 ligands E(PPh3)2 (E = Si – Pb) in the complexes Si2+-1Si – Si2+-1Pb are strongly bonded in side-on fashions. The surprising structures SiH22+-tetrylone complexes possess a strong Si-C1 bond between the Si atom of the SiH22+ fragment and atom C1 of the phenyl group. The trend of the BDEs for the Si-E bond in the Si2+-1E complexes is Si2+-1C ~ Si2+-1Si < Si2+-1Ge < Si2+-1Sn < Si2+-1Pb. Bonding analysis of the complexes shows that the Si-E bonds have a significant contribution from H2Si2+←E(PPh3)2 π-donation.

Sign in / Sign up

Export Citation Format

Share Document