Electron-impact study of the PH radical using the R-matrix method

Journal Article · Mon Feb 15 04:00:00 EST 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.81.022709· OSTI ID:21408235

Rajvanshi, Jasmeet Singh; Baluja, K L ^[1]

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1. Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India)

The PH radical is an interesting case to study because of its {pi}{sup 2} electronic configuration, which leads to the three low-lying electronic states, X {sup 3{Sigma}-}, a {sup 1{Delta}}, and b {sup 1{Sigma}+}. The singlet states possess long lifetimes, because direct combination with the ground state is not allowed. This is similar to the O{sub 2} case. The R-matrix method is employed to calculate elastic differential and integral cross sections, momentum-transfer cross sections, and inelastic cross sections. The energy range is 0-10 eV. The Hartree-Fock ground-state configuration of PH is 1{sigma}{sup 2}2{sigma}{sup 2}3{sigma}{sup 2}1{pi}{sup 4}4{sigma}{sup 2}5{sigma}{sup 2}2{pi}{sup 2}. We have included thirty-seven target states in the trial wave function of the scattering system in our best model. Each target state is represented by a configuration interaction (CI) wave function. In our CI model, we freeze ten electrons in orbitals 1{sigma}, 2{sigma}, 3{sigma}, and 1{pi}; the remaining six electrons are free to move among the seven orbitals 4{sigma}, 5{sigma}, 6{sigma}, 7{sigma}, 8{sigma}, 2{pi}, and 3{pi}. Our CI model yields a dipole moment of 0.67 D at the equilibrium PH bond length, R{sub e}, of 2.687 a{sub 0}; this dipole moment compares favorably with the experimental value 0.70 D. We have carried our scattering calculations in one state with the CI wave function and thirty-seven-state model. We have detected a stable anionic bound state {sup 2}B{sub 1} of PH at various bond lengths of PH molecule. The vertical electron affinity value is 0.97 eV, which is in excellent agreement with experimental value of 1.00 eV. We have included up to g partial waves in the scattering calculations. The contribution of higher partial waves is accounted for by using a Born-closure procedure.

• OSTI ID: 21408235
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 2 Vol. 81; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
BOND LENGTHS
CALCULATION METHODS
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
CROSS SECTIONS
DIMENSIONS
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ENERGY LEVELS
ENERGY RANGE
EV RANGE
EVALUATION
FERMIONS
FUNCTIONS
GROUND STATES
HARTREE-FOCK METHOD
INTEGRAL CROSS SECTIONS
LENGTH
LEPTONS
MATRICES
MOMENTUM TRANSFER
PH VALUE
R MATRIX
SCATTERING
WAVE FUNCTIONS