Ab initio calculations of the ground, excited and ionic states of titanium and vanadium tetrachlorides

Electron States of 1:2 Addition Compounds of TiCl4with Diethyl Ether and Diethyl Sulfide: HeI Photoelectron and Electron Energy Loss Spectroscopy Studies

“…The structure has been confirmed to be a true minimum by frequency calculations. The orbital energies of TiCl 4 monomer do agree with the reported values . The calculated orbital energies of the model compound TiCl 4 −2(CH 3 ) 2 O is given in Table .…”

Structure and fragmentation of Ag2H+ and Ag2CH3+

“…Both Flolmes27 and Lorquet28 have discussed the relationship between CID and structure specificity. The CID experiment involved a 20-eV collisions between argon atoms and the parent silver ion in the mass spectrometer chamber.1 Most of the imparted translational energy will be converted into internal vibrational and rotational energy, which is then assumed to be rapidly randomized among the various vibrational modes of the (26) It is evident from Table III that some of the calculated values are in error by [10][11][12][13][14][15][16][17][18] kcal/mol compared to experiment. Since several values in Table III have no experimental counterpart, it is difficult to know whether or not we are introducing a systematic error into the fragmentation energies presented in Table II.…”

Jahn–Teller Effect in VCl4

“…Theoretical treatments with less than ab initio accuracy have been applied to the electronic spectrum, the EPR spectrum, and the JTE of VCl 4 with more success with the first than the latter two. ,− A density-based method was used in 1973 to study the PES, as was a self-consistent-field (SCF) calculation with single-excitation configuration interaction (CI) using Gaussian basis sets of (12s9p5d)/[4s2p2d] for V and (9s8p)/[3s3p] for Cl where the notation is of the form (primitive fct. )/[contracted fct.].…”

“…Theoretical treatments with less than ab initio accuracy have been applied to the electronic spectrum, the EPR spectrum, and the JTE of VCl 4 with more success with the first than the latter two. 15,35−53 A density-based method was used 54 in 1973 to study the PES, as was a self-consistent-field (SCF) calculation with single-excitation configuration interaction (CI) 55 Additionally, density functional theory has been applied to VCl 4 but has difficulty with symmetry breaking. 52 Our early effort 56 to treat the JTE in VCl 4 , in 1977, was with an SCF calculation with a basis set of (14s11p5d)/[9s7p2d] for V and (12s9p)/[6s4p] for Cl, essentially a DZ basis set with a small number of additional contracted functions to improve the core areas, and no polarization functions.…”