Directional characteristics of the moments of the dipole-oscillator-strength distribution of molecules: H[sub 2] and H[sub 2]O

Journal Article · Mon Feb 01 04:00:00 EST 1993 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.47.1123· OSTI ID:7013629

Sauer, S P.A. ^[1]; Sabin, J R; Oddershede, J ^[2]

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1. Chemistry Department, Odense University, DK-5230 Odense M (Denmark)
2. Chemistry Department, Odense University, DK-5230 Odense M (Denmark) Department of Physics, University of Florida, Gainesville, Florida 32611 (United States)

We report polarization propagator calculations within the random-phase approximation of several isotropic moments and their directional components of the dipole-oscillator-strength distribution of H[sub 2] and of H[sub 2]O. The calculations show that there is strong dependence on the polarization direction of the incoming beam. The dependence of the moments on the molecular geometry is also discussed. In particular, the mean excitation energy for stopping is found to be very directionally sensitive, leading to the necessity of using directionally specific mean excitation energies when discussing oriented targets. It is possible that the sample phase dependence of the stopping power of water may be in part due to directional effects in [ital I][sub 0]. A transferable bond mean excitation energy for the O-H bond is calculated, and is found to be constant within [plus minus]1% for ( )H-O-H from 95[degree] to 120[degree] at constant bond length [ital R][sub OH]. It agrees well with previous results.

• OSTI ID: 7013629
• Journal Information: Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 47:2; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
664300* -- Atomic & Molecular Physics-- Collision Phenomena-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
DIPOLES
ELEMENTS
ENERGY-LEVEL TRANSITIONS
EXCITATION
HYDROGEN
HYDROGEN COMPOUNDS
MULTIPOLES
NONMETALS
OSCILLATOR STRENGTHS
OXYGEN COMPOUNDS
POLARIZATION
PROPAGATOR
RANDOM PHASE APPROXIMATION
WATER