Accession Number : ADA189063

Title :   Quantum Monte Carlo Study of the MIES Associated with H2 (X 1 Sigma sub g (+)) and H2 (B 1 Sigma sub u (+)).

Descriptive Note : Final rept. 1 Jul 85-30 Jun 87,

Corporate Author : CALIFORNIA UNIV BERKELEY LAWRENCE BERKELEY LAB

Personal Author(s) : Lester, William A

PDF Url : ADA189063

Report Date : Oct 1987

Pagination or Media Count : 30

Abstract : Initial efforts to characterize the electronically excited state of H4 that correlates in one asymptotic limit to H2(X 1 Sigma(+) sub q + H2(B1 sigma(+) sub u are described. Multiconfiguration self consistent field (MCSCF) and fixed-node quantum Monte Carlo (FNQMC) methods have been used to explore the suggested region of stability. The minimum on the excited-state potential energy surface for pyramidal geometries is found to have an isoceles base. Initial estimates of nonadiabiatic coupling matrix elements needed for the determination of lifetimes and stability are determined using normal mode distortions. Keywords: Tetrahydrogen; Multiconfiguration self consistent field; Quantum Monte Carlo; Metastable molecules.

Descriptors :   *METASTABLE STATE, *MOLECULES, *QUANTUM THEORY, *HYDROGEN, *EXCIMERS, CONFIGURATIONS, CONSISTENCY, DETERMINATION, DISTORTION, ENERGY LEVELS, EXCITATION, MONTE CARLO METHOD, POTENTIAL ENERGY, PYRAMIDS(GEOMETRY), STABILITY, SURFACES

Subject Categories : Quantum Theory and Relativity
      Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE