Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diaittmine-dichloroplatinum(II) complex as an application example

Abstract:

A consistent set of fitted electronic density functions was generated for the elements from hydrogen to radon using an algorithm based on the elementary Jacobi rotations (EJR) technique. The main distinguishing attribute of this fitting procedure is the production of approximated electronic density functions with positive definite expansion coefficients; in this way, the statistical meaning of the probability distribution is preserved. The methodology, which was fully described previously, was modified in this work to improve and accelerate the fitting procedure. This variation concerns the optimization method employed to obtain the optimal angle of the EJR, implementing an algorithm based on a Taylor series expansion. Additionally, a new 1S-Type Gaussian basis set for atoms H to Rn is presented, that was fitted from a primitive basis set of Huzinaga. Fitted density functions facilitate theoretical calculations over large molecules and may be employed in many areas of computational chemistry, for example, in quantum similarity measures (QSM). To verify the basis set, a sound example related to QSM applications is given. This corresponds to the comparison of experimental structures obtained from X-ray determination for cis-diamminedichloroplatinum(II) complex with optimized molecular geometries using several theoretical methods to quantify the differences between the analyzed levels of theory. © 1999 John Wiley & Sons, Inc.

Año de publicación:

1999

Keywords:

• cis-diamminedichloroplatinum
• Promolecular density functions
• Elementary Jacobi rotations (EJR)
• Atomic shell approximation (ASA)
• Quantum similarity measures (QSM)

Fuente:

scopus