Accession Number : AD1012083


Title :   The Atom in a Molecule: Implications for Molecular Structure and Properties


Descriptive Note : Conference Paper,01 Feb 2016,23 May 2016


Corporate Author : AIR FORCE RESEARCH LAB EDWARDS AFB CA EDWARDS AFB United States


Personal Author(s) : Langhoff, P W ; Mills,J D ; Boatz,J A


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/1012083.pdf


Report Date : 23 May 2016


Pagination or Media Count : 23


Abstract : Atomic product representations insure that atoms are well defined in molecules; Total energy surfaces are partitioned into atomic and interaction-energy surfaces; Implementation is provided for calculations in conventional orbital basis sets; Applications describe atomic promotion and interaction energies in H2/H3 molecules; Atomic promotion and interaction energies accommodate in lowering total energies; The anti-bonding state in H2 exhibits attraction to compensate significant atomic promotion; Electronic charge is distributed through promotion into excited bound atomic states; Atomic interaction energies are potentially measurable on an ultra-fast time scale; Predicted atomic entanglements are measurable upon dissociation of molecular H3.


Descriptors :   MOLECULAR STRUCTURE , molecules , atoms , atomic orbitals , OPERATORS (MATHEMATICS) , HAMILTONIAN FUNCTIONS , electrons , chemical bonds , charge transfer


Subject Categories : Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE