Theoretical study of intermolecular energy transfer of an electronically excited diatomic molecule by atom impact: He(/sup 1/S) + H/sub 2/(B /sup 1/. sigma. /sup +/ /sub u/)
An ab initio potential energy surface (pes) for He + H/sub 2/(B /sup 1/..sigma..+/sub u/) has been determined using self-consistent field plus configuration interaction methods. The long-term interactions are described by a multipole expansion. The He-H/sub 2/(B /sup 1/..sigma../sup +//sub u/) interaction energy is much more anisotropic than those of ground state systems studied to date. As a first step in the dynamics studies, cross sections for rotational excitation at c.m. energies 0.015-0.105 eV have been computed in the rigid-rotator model using the space-fixed coupled-channel formalism and an analytical fit to the ab initio pes. Partial inelastic cross sections display a high degree of structure, which appears to be mainly due to the anisotropy of the interaction energy. The magnitudes of total cross sections for ..delta..j = +-2 transitions are comparable to those for ion-molecule systems. 13 refs., 5 figs., 3 tabs.
- Research Organization:
- Lawrence Berkeley Lab., CA (USA)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 5114512
- Report Number(s):
- LBL-19331; CONF-8505193-2; ON: DE86001480
- Country of Publication:
- United States
- Language:
- English
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Theoretical study of intermolecular energy transfer involving electronically excited molecules: He(/sup 1/S) + H/sub 2/(B /sup 1/. sigma. /sub u//sup +/). [Solution for coupled channel equations]
Coupled-channel study of rotational excitation of an electronically excited diatomic molecule by atom impact: He(/sup 1/S)+H/sub 2/ (B /sup 1/. sigma. /sup +//sub u/)
Related Subjects
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
DATA
ELEMENTS
ENERGY LEVELS
ENERGY TRANSFER
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
EXPERIMENTAL DATA
FLUIDS
GASES
HELIUM
HYDROGEN
INELASTIC SCATTERING
INFORMATION
MOLECULE COLLISIONS
NONMETALS
NUMERICAL DATA
RARE GASES
ROTATIONAL STATES
S STATES
SCATTERING