processes

QUANTEMOL database

e / SiF2

Ionization E + SiF2 (E = 10.98 eV) | ================================================ e-SiF2 Scattering using the R-matrix method Quantemol-N (EE) Version 3.7 Date and time: Mon Jan 31 05:01:45 GMT 2011 ================================================ Point group employed: C2v Molecular charge is 0 Geometry employed (quoted in Angstroms in the centre of mass frame): Si 0.0000 0.0000 -0.5830 F 0.0000 1.2250 0.4309 F 0.0000 -1.2250 0.4309 Basis set employed: DZP Ground state electron configuration: 1(a1)^2, 1(b2)^2, 2(a1)^2, 3(a1)^2, 2(b2)^2, 1(b1)^2, 4(a1)^2, 5(a1)^2, 3(b2)^2, 6(a1)^2, 4(b2)^2, 7(a1)^2, 2(b1)^2, 1(a2)^2, 5(b2)^2, 8(a1)^2, Quantum chemistry method employed: Configuration Interaction (HF Orbitals) CAS used in target analysis: Frozen orbitals: (1a1, 2a1, 3a1, 4a1, 1b1, 1b2, 2b2, )^14 Active space: (5a1, 6a1, 7a1, 8a1, 9a1, 2b1, 3b1, 3b2, 4b2, 5b2, 6b2, 1a2, )^18 Virtual molecular orbitals allocation for augmentation to the continuum orbitals. This is required for the construction of the N+1 trial eigenkets. 2 virtual MOs of A1 symmetry retained 1 virtual MOs of B1 symmetry retained 0 virtual MOs of B2 symmetry retained 0 virtual MOs of A2 symmetry retained Scattering method employed: close coupling (CC) expansion Continuum orbitals: orbitals which represent the scattering electron. A partial wave expansion of up to and including g-wave is employed (see Faure et. al. (2002)). Number of target states employed in close coupling expansion and retained in the outer region: 6 (see SelectedTargetStates.txt in results folder for details). R-matrix sphere radius: 12 a_0 R-matrix propagated to 100.1a_0 Assumptions of the BEB ionisation cross section calculations: the ionisation energy of 0 is 10.98 eV by Koopmans theorem Q=1 for all the bound orbitals. bound orbitals used in the computation of the BEB cross section (binding energies B and kinetic energies U are given in eV): n=1 IR=a1 occ=2 B=1874.04 U=27.212 n=2 IR=a1 occ=2 B=715.61 U=54.424 n=3 IR=a1 occ=2 B=168.96 U=81.636 n=4 IR=a1 occ=2 B=117.25 U=108.848 n=5 IR=a1 occ=2 B=43.99 U=136.06 n=6 IR=a1 occ=2 B=21.69 U=163.272 n=7 IR=a1 occ=2 B=19.07 U=190.484 n=8 IR=a1 occ=2 B=10.98 U=217.696 n=1 IR=b1 occ=2 B=117.27 U=27.212 n=2 IR=b1 occ=2 B=18.72 U=54.424 n=1 IR=b2 occ=2 B=715.61 U=27.212 n=2 IR=b2 occ=2 B=117.3 U=54.424 n=3 IR=b2 occ=2 B=43.34 U=81.636 n=4 IR=b2 occ=2 B=19.75 U=108.848 n=5 IR=b2 occ=2 B=17.53 U=136.06 n=1 IR=a2 occ=2 B=17.89 U=27.212. Updated: 18 April 2011.
Ionization E + SiF2 (E = 10.98 eV) | ================================================ e-SiF2 Scattering using the R-matrix method Quantemol-N (EE) Version 3.7 Date and time: Mon Jan 31 06:07:46 GMT 2011 ================================================ Point group employed: C2v Molecular charge is 0 Geometry employed (quoted in Angstroms in the centre of mass frame): Si 0.0000 0.0000 -0.5830 F 0.0000 1.2250 0.4309 F 0.0000 -1.2250 0.4309 Basis set employed: DZP Ground state electron configuration: 1(a1)^2, 1(b2)^2, 2(a1)^2, 3(a1)^2, 2(b2)^2, 1(b1)^2, 4(a1)^2, 5(a1)^2, 3(b2)^2, 6(a1)^2, 4(b2)^2, 7(a1)^2, 2(b1)^2, 1(a2)^2, 5(b2)^2, 8(a1)^2, Quantum chemistry method employed: Hartree Fock All electrons frozen in the ground state configuration Virtual molecular orbitals allocation for augmentation to the continuum orbitals. This is required for the construction of the N+1 trial eigenkets. 1 virtual MOs of A1 symmetry retained 1 virtual MOs of B1 symmetry retained 1 virtual MOs of B2 symmetry retained 0 virtual MOs of A2 symmetry retained Scattering method employed: static exchange Continuum orbitals: orbitals which represent the scattering electron. A partial wave expansion of up to and including g-wave is employed (see Faure et. al. (2002)). R-matrix sphere radius: 12 a_0 R-matrix propagated to 100.1a_0 Assumptions of the BEB ionisation cross section calculations: the ionisation energy of 0 is 10.98 eV by Koopmans theorem Q=1 for all the bound orbitals. bound orbitals used in the computation of the BEB cross section (binding energies B and kinetic energies U are given in eV): n=1 IR=a1 occ=2 B=1874.04 U=27.212 n=2 IR=a1 occ=2 B=715.61 U=54.424 n=3 IR=a1 occ=2 B=168.96 U=81.636 n=4 IR=a1 occ=2 B=117.25 U=108.848 n=5 IR=a1 occ=2 B=43.99 U=136.06 n=6 IR=a1 occ=2 B=21.69 U=163.272 n=7 IR=a1 occ=2 B=19.07 U=190.484 n=8 IR=a1 occ=2 B=10.98 U=217.696 n=1 IR=b1 occ=2 B=117.27 U=27.212 n=2 IR=b1 occ=2 B=18.72 U=54.424 n=1 IR=b2 occ=2 B=715.61 U=27.212 n=2 IR=b2 occ=2 B=117.3 U=54.424 n=3 IR=b2 occ=2 B=43.34 U=81.636 n=4 IR=b2 occ=2 B=19.75 U=108.848 n=5 IR=b2 occ=2 B=17.53 U=136.06 n=1 IR=a2 occ=2 B=17.89 U=27.212. Updated: 18 April 2011.

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e / SiF2