Ab initio self-consistent-field polarizabilities and electron-molecule adiabatic polarization potentials. III. N/sub 2/

Journal Article · Sat Sep 01 04:00:00 EDT 1979 · Phys. Rev., A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.20.867· OSTI ID:5964554

Eades, R A; Truhlar, D G; Dixon, D A

Electric dipole polarizabilities and electron-molecule static and adiabatic polarization potentials are calculated by means of ab initio molecular-orbital theory. Nine different basis sets involving 18--48 contracted Gaussian basis functions are used. The authors show that bond-centered basis functions are very efficient for polarizability calculations: a 46-function calculation yields a spherically averaged polarizability ..cap alpha../sub 0/ within (6--7)% of the 56-function calculation of Morrison and Hay and the 76-function calculation of Schneider. As compared to Schneider's calculation, 18 functions underestimate ..cap alpha../sub 0/ by 39% and two 26-function calculations underestimate it by 26% and 31%. These small basis sets may be useful for qualitative purposes, but the results show that the adiabatic polarization potentials at small electron-molecule distances are not less sensitive than polarizabilities to basis-set variations and truncations. Full adiabatic polarization potentials are reported for both 18-function and 47-function basis sets.

• Research Organization: Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
• OSTI ID: 5964554
• Journal Information: Phys. Rev., A; (United States), Journal Name: Phys. Rev., A; (United States) Vol. 20:3; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ADIABATIC PROCESSES
COLLISIONS
CRYOGENIC FLUIDS
ELECTRICAL PROPERTIES
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ELEMENTS
FLUIDS
FUNCTIONS
MOLECULAR ORBITAL METHOD
MOLECULE COLLISIONS
NITROGEN
NONMETALS
PHYSICAL PROPERTIES
POLARIZABILITY
WAVE FUNCTIONS