Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives

Abstract

Articles you may be interested inPerturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques Shift in low-frequency vibrational spectra of transition-metal zirconium compounds Influence of an external uniform electric field on harmonic vibrational frequencies. Analytic energy second derivatives for closedshell restricted Hartree-Fock wave functions with an applied uniform electric field Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)

“…Nasluzow and Rosch achieved the same for the DFT-DK approach. 59 In the ECP field, Breidung et al, 94,95 Russo et al, 96 and Ciu et al 97 implemented analytic second derivatives. They allow the routine calculation of vibrational frequencies and can also be used to support geometry optimizations in difficult cases.…”

Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds

“…For the latter, problems may arise due to the reduction in symmetry when the energy Hessians is calculated numerically for these T d complexes with e 2 electronic ground states. Utilization of the new ECP analytic second derivatives implementation described by Russo et al 10 is therefore of even greater interest as it obviates this potential problem.…”

“…In a very recent and interesting paper, Russo et al report an implementation of ECP analytic second derivatives, and applied it to the vibrational spectra of eight TM halides and oxohalides. 10 These studies encouraged us to investigate more fully the ability of computational methods for estimation of vibrational data of a large and diverse series of TM complexes.…”

“…[1][2][3][4][5][6][7] The majority of this work has focused on organic compounds, with much less attention given to transition metal (TM) complexes. [8][9][10][11] Frenking and co-workers 8 studied a small group of oxo and nitrido complexes, as well as OsO 4-x F 2x (x ) 0-4) using Hartree-Fock methods. Sosa et al 9 investigated density functional theory (DFT) for prediction of geometries and vibrational frequencies of first-and second-row TM complexes.…”

Fast computation of analytical second derivatives with effective core potentials: Application to Si8C12, Ge8C12, and Sn8C12

“…4 Later this derivation was extended to include energy second derivatives ͑Hessians͒ by Komornicki et al, 5 and has now been implemented by several groups. 6,7 The result of these derivations are the following formulas for the energy, gradient, and Hessian involving ECPs:…”