Accession Number : AD0435425


Title :   THE APPLICATION OF MOLECULAR ORBITALS TO THE STUDY OF SIMPLE MULTI-ATOMIC SYSTEMS.


Descriptive Note : Final rept. 1 June 53-31 Oct 63,


Corporate Author : CATHOLIC UNIV OF AMERICA WASHINGTON D C


Personal Author(s) : Griffing,Virginia


Report Date : 31 Oct 1963


Pagination or Media Count : 86


Abstract : Fundamental assumptions regarding the a priori value of the molecular orbital method in obtaining qualitative information about the chemical kinetics of interacting molecules are summarized. Application of these considerations to the H4 complex intermediate in the reaction of two H2 molecules, the hydrogen-halogen reactions, the linear H3 complex, and the interaction of Be and H2 is summarized. In addition, quantitative results for LCAO-MO-SCF studies of H4, H3, and He2 are discussed in the light of these considerations. LCAO-MO-SCF studies of NH, LiHe (LiHe+ and LiHe-), H2+, and H2 are summarized. (Author)


Descriptors :   *REACTION KINETICS , *ATOMIC ORBITALS , MOLECULAR SPECTROSCOPY , POLYATOMIC MOLECULES , POLYATOMIC MOLECULES , CARBON , HYDROGEN , HELIUM , IONS , BERYLLIUM , WAVE FUNCTIONS , DIATOMIC MOLECULES , QUANTUM THEORY , ELECTRONS , MOLECULAR PROPERTIES , OPERATORS(MATHEMATICS) , LITHIUM , EXCITATION , GROUND STATE , ATOMIC ENERGY LEVELS , CONFIGURATIONS , CARBON


Distribution Statement : APPROVED FOR PUBLIC RELEASE