In:
The Journal of Chemical Physics, AIP Publishing, Vol. 120, No. 17 ( 2004-05-01), p. 7933-7938
Abstract:
Electron momentum distributions for outer valence orbitals of CF2Cl2 have been obtained by (e,2e) electron momentum spectroscopy at an incident energy of 1200 eV+binding energy. The experimental electron momentum profiles are compared with Hartree–Fock and density functional theory (DFT) calculations using B3LYP hybrid functional with the 6-31G and 6-311+G* basis sets. Generally, the shapes of the experimental momentum profiles are well reproduced by DFT calculations using larger basis sets 6-311+G*. An attempt has been made to clarify the ordering of the outer valence orbitals, which have been in controversy, by comparing experimental results with B3LYP/6-311+G* calculations.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2004
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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