Accession Number : AD0658793

Title :   USE OF LINEAR NONSYMMETRIC EIGENVALUE EQUATIONS FOR A SUM-OVER-POINTS APPROACH: APPLICATION TO H2+,

Corporate Author : BOEING SCIENTIFIC RESEARCH LABS SEATTLE WASH

Personal Author(s) : Carlson,Charles M.

Report Date : SEP 1967

Pagination or Media Count : 18

Abstract : Linear eigenvalue equations Summation, j=l to j=n sub c of (c sub j (H sub ij - epsilon S sub ij)) = 0 in which the matrix components, H sub ij and S sub ij, as in the local energy method of Frost and coworkers, are sums over sets of points are proposed for computing approximate ground state eigenvalues epsilon and eigenvectors c sub j for the linear trial wave function phi = Summation, j=l to j=n sub c of (c sub j phi superscript j). Results paralleling those obtained by Frost, Kellogg and Curtis were achieved using these equations for calculations on H2+ employing the same sets of points and basis functions.

Descriptors :   (*MATRICES(MATHEMATICS), EQUATIONS), (*WAVE FUNCTIONS, MATRICES(MATHEMATICS)), (*HYDROGEN, WAVE FUNCTIONS), VECTOR SPACES, FUNCTIONS(MATHEMATICS), OPTIMIZATION, QUANTUM THEORY, IONS

Subject Categories : Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE