Simple procedure for including vibrational effects in the calculation of electron-molecule cross sections

Journal Article · Tue May 01 00:00:00 EDT 1990 · Physical Review, A (General Physics); (USA)

DOI:https://doi.org/10.1103/PhysRevA.41.4868· OSTI ID:7097097

Trail, W K; Morrison, M A; Isaacs, W A; Saha, B C ^[1]

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1. Department of Physics Astronomy, University of Oklahoma, Norman, Oklahoma 73019 (USA)

The widely used rigid-rotor approximation of low-energy electron-molecule scattering theory neglects completely the vibrational motion of the target. The errors this approximation introduces into calculated elastic and rotational-excitation cross sections are larger than other sources of imprecision in present state-of-the-art electron-molecule collision studies. We have applied an alternative to the rigid-rotor approximation: an extremely simple vibrational averaging of the interaction potential. This procedure reintroduces effects due to the zero-point vibrational motion without incurring in the solution of the Schroedinger equation computational demands beyond those of a rigid-rotor calculation. Tests on {ital e}-H{sub 2} and {ital e}-N{sub 2} scattering demonstrate the improved accuracy and computational efficiency that results from vibrational averaging.

• OSTI ID: 7097097
• Journal Information: Physical Review, A (General Physics); (USA), Journal Name: Physical Review, A (General Physics); (USA) Vol. 41:9; ISSN PLRAA; ISSN 0556-2791
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
COLLISIONS
CROSS SECTIONS
ELASTIC SCATTERING
ELECTRON COLLISIONS
ELECTRON-ELECTRON INTERACTIONS
ELECTRON-MOLECULE COLLISIONS
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
HYDROGEN
INTERACTIONS
LEPTON-LEPTON INTERACTIONS
MOLECULE COLLISIONS
NITROGEN
NONMETALS
PARTICLE INTERACTIONS
ROTATIONAL STATES
SCATTERING
VIBRATIONAL STATES