processes

QUANTEMOL database

e / H4C

Ionization E + H4C (E = 14.73 eV) | ================================================ e-H4C Scattering using the R-matrix method Quantemol-N (EE) Version 3.7 Date and time: Sat Jan 29 16:25:34 GMT 2011 ================================================ Point group employed: C2v Molecular charge is 0 Geometry employed (quoted in Angstroms in the centre of mass frame): H 0.0000 -0.8932 -0.6316 H 0.8932 0.0000 0.6316 H 0.0000 0.8932 -0.6316 H -0.8932 0.0000 0.6316 C 0.0000 0.0000 0.0000 Basis set employed: DZP Ground state electron configuration: 1(a1)^2, 2(a1)^2, 3(a1)^2, 1(b1)^2, 1(b2)^2, Quantum chemistry method employed: Configuration Interaction (HF Orbitals) CAS used in target analysis: Frozen orbitals: (1a1, )^2 Active space: (2a1, 3a1, 4a1, 5a1, 1b1, 2b1, 1b2, 2b2, )^8 Virtual molecular orbitals allocation for augmentation to the continuum orbitals. This is required for the construction of the N+1 trial eigenkets. 3 virtual MOs of A1 symmetry retained 2 virtual MOs of B1 symmetry retained 2 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: 48 (see SelectedTargetStates.txt in results folder for details). R-matrix sphere radius: 10 a_0 R-matrix propagated to 100.1a_0 Assumptions of the BEB ionisation cross section calculations: the ionisation energy of 0 is 14.73 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=305.09 U=27.212 n=2 IR=a1 occ=2 B=25.55 U=54.424 n=3 IR=a1 occ=2 B=14.73 U=81.636 n=1 IR=b1 occ=2 B=14.73 U=27.212 n=1 IR=b2 occ=2 B=14.73 U=27.212. Updated: 18 April 2011.
Ionization E + H4C (E = 14.73 eV) | ================================================ e-H4C Scattering using the R-matrix method Quantemol-N (EE) Version 3.7 Date and time: Sun Jan 30 13:56:54 GMT 2011 ================================================ Point group employed: C2v Molecular charge is 0 Geometry employed (quoted in Angstroms in the centre of mass frame): H 0.0000 -0.8932 -0.6316 H 0.8932 0.0000 0.6316 H 0.0000 0.8932 -0.6316 H -0.8932 0.0000 0.6316 C 0.0000 0.0000 0.0000 Basis set employed: DZP Ground state electron configuration: 1(a1)^2, 2(a1)^2, 3(a1)^2, 1(b1)^2, 1(b2)^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. 3 virtual MOs of A1 symmetry retained 2 virtual MOs of B1 symmetry retained 2 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: 10 a_0 R-matrix propagated to 100.1a_0 Assumptions of the BEB ionisation cross section calculations: the ionisation energy of 0 is 14.73 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=305.09 U=27.212 n=2 IR=a1 occ=2 B=25.55 U=54.424 n=3 IR=a1 occ=2 B=14.73 U=81.636 n=1 IR=b1 occ=2 B=14.73 U=27.212 n=1 IR=b2 occ=2 B=14.73 U=27.212. Updated: 18 April 2011.

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QUANTEMOL database

e / H4C