Accession Number : AD0838490

Title :   QUANTUM MECHANICS OF HO2. VI. OPTIMIZATION,

Descriptive Note : Technical publication,

Corporate Author : NAVAL WEAPONS CENTER CHINA LAKE CA

Personal Author(s) : Villars, D. S.

Report Date : AUG 1968

Pagination or Media Count : 51

Abstract : The report concerns the determination of a set of orbital exponents to the wave functions to give minimum energy for a prototype set of internuclear distances. Various methods of optimization are considered and an extensive linear equations program is developed for use with the EXEC II monitor of the Univac 1108 computer at this Center. (Author)

Descriptors :   (*FREE RADICALS, QUANTUM THEORY), (*MOLECULAR ORBITALS, WAVE FUNCTIONS), HYDROGEN COMPOUNDS, DIOXIDES, MOLECULAR STRUCTURE, OPTIMIZATION, SIMPLEX METHOD, STEEPEST DESCENT METHOD, STATISTICAL ANALYSIS, COMPUTER PROGRAMS.

Subject Categories : Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE