Ellipsoidal gaussian orbitals in approximate ab initio calculations on poly-atomic molecules.

Ellipsoidal gaussian orbitals in approximate ab initio calculations on poly-atomic molecules by Petrus Theodorus van Duijnen Download PDF EPUB FB2

To investigate the dependence of ligand (adsorbate) core hole spectra on the electronic structure of the metal substrate, we performed ab initio 2h1p and 2h2p/3h2p CI calculations of the core hole spectra of the linear PdCO molecule using an extended basis eventfr.com by: 9.

This banner text can have markup. web; books; video; audio; software; images; Toggle navigation. Ab initio molecular dynamics unifies approximate ab initio electronic structure theory (i.e.

solving Schr¨ odinger’s wave equation numerically using, for instance, Hartree–Fock theory or the local density approximation within Kohn–Sham theory) and classical molecular dynamics (i.e. solving Newton’s equation of motion numerically for a.

The one is the ab-initio computation of the orbitals relevant for the motion of excess charges through the molecular wire [9–12], as described in Chaps. 3–6. The other line employs rather universal models to gain a qualitative understanding of the transport mechanisms involved [13–19].

The kinetics of the association reaction of CF 3 with NO was studied as a function of temperature near the low-pressure limit, using pulsed laser photolysis and time-resolved mass spectrometry.

CF 3 radicals were generated by photolysis of CF 3 I at nm and the kinetics was determined by monitoring the time-resolved formation of CF 3 NO. The bimolecular rate constants were measured from Cited by: 6.

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