Aniline ePS calculations ======= - Full results [via Files/aniline][1], including basic processing script. - Geometry & electronic structure from Gamess, HF/aug-cc-pVDZ. (See Gamess output file "aniline_aug-cc_pVDZ_E.log", use [MacMolPlt][2] (or similar) for visualization.) Orbital numbers given correspond to this calculation. - Selected calculations so far are given below. ## Ground state ## ### HOMO (Orbital 25, B1) ### X-sect (sigma/MB) and betas (au) for orbital 25 ionization (isotropic ensemble, length gauge). Note that allowed continuum symmetries (A1, A2, B1), correspond to (x,y,z) polarization geometries in the MF. ![HOMO][3] MF-PADs, x-polarization (A1 continuum). ![MF-PADs, x-pol][5] MF-PADs, y-polarization (A2 continuum). ![MF-PADs, y-pol][6] MF-PADs, z-polarization (B1 continuum). ![MF-PADs, z-pol][4] Orbital structure (HF/aug-cc-pVDZ). ![HOMO][7] ## S1 excited state ## UPDATE March 2020: [full dataset & results now available via ePSdata](https://phockett.github.io/ePSdata/aniline/aniline_wf_0.1-10.1eV_orb33_A2.html): Hockett, Paul (2019). ePSproc: Aniline Orb 33 (A2) ionization. Dataset on Zenodo. DOI: 10.5281/zenodo.3612509. URL: https://phockett.github.io/ePSdata/aniline/aniline_wf_0.1-10.1eV_orb33_A2.html UPDATE 30/10/19: updated calculations for 0 - 10 eV can now be found in a [Jupyter Notebook](https://osf.io/zyk3x/). Model according to: **Ab initio study of the structure of aniline in the S1 and S2 ππ* states** Evangelos Drougas, John Philis, Agnie M. Kosmas January 2006Journal of Molecular Structure THEOCHEM 758(1):17 DOI: 10.1016/j.theochem.2005.06.006 https://www.researchgate.net/publication/233903969_Ab_initio_study_of_the_structure_of_aniline_in_the_S1_and_S2_pp_states Following this ref, S0 > S1 transition looks to be mainly Orb25(B1) > Orb33(A2) in the aug-cc-pVDZ results, at (vertical) transition energy E=4.68eV (cf. experimental lit value 4.22eV, and 4.78eV in Drougas et. al.). Note these calculations use the ground state optimised geometry. X-sects & betas (unaligned, 1-photon). MF polarization geometries (x,y,z) = symmetries (B2,B1,A2) respectively. ![X-sections][9] MF-PADs, x-polarization (B2 continuum). ![MF-PADs, x-pol][10] MF-PADs, y-polarization (B1 continuum). ![MF-PADs, y-pol][11] MF-PADs, z-polarization (A2 continuum). ![MF-PADs, z-pol][12] Orbital structure (HF/aug-cc-pVDZ). ![S1][8] Results files: - orb33 0.1 - 25.1 eV results (ground state geometry): https://osf.io/396zh/ - orb33 excited state geometry (in progress) Partial wave plotting example, A2 continuum (15/03/19: now implemented in main script "ePSproc_aniline_220219.m") ![pWaves][13] [1]: https://osf.io/psjxt/files/ [2]: https://brettbode.github.io/wxmacmolplt/ [3]: https://mfr.osf.io/export?url=https://osf.io/w3xcr/?action=download&mode=render&direct&public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF%20%7C%20aniline_wf_0.1-25.1eV_orb25_B1_Xsect-Betas_220219.png&parentUrl=https://osf.io/w3xcr/&format=2400x2400.jpeg [4]: https://mfr.osf.io/export?url=https://osf.io/g3bs4/?action=download&mode=render&direct&public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF%20%7C%20aniline_wf_0.1-25.1eV_orb25_B1_MFPADs_Z-pol_0-13eV_220219.png&parentUrl=https://osf.io/g3bs4/&format=2400x2400.jpeg [5]: https://mfr.osf.io/export?url=https://osf.io/efk79/?action=download&mode=render&direct&public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF%20%7C%20aniline_wf_0.1-25.1eV_orb25_B1_MFPADs_X-pol_0-13eV_220219.png&parentUrl=https://osf.io/efk79/&format=2400x2400.jpeg [6]: https://mfr.osf.io/export?url=https://osf.io/6hbcr/?action=download&mode=render&direct&public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF%20%7C%20aniline_wf_0.1-25.1eV_orb25_B1_MFPADs_Y-pol_0-13eV_220219.png&parentUrl=https://osf.io/6hbcr/&format=2400x2400.jpeg [7]: https://mfr.osf.io/export?url=https://osf.io/4gb58/?action=download%26mode=render%26direct%26public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF+%7C+aniline_aug-cc-pVDZ_E_orb25_B1_HOMO.png&parentUrl=https://osf.io/4gb58/&format=2400x2400.jpeg [8]: https://mfr.osf.io/export?url=https://osf.io/b9xac/?action=download%26mode=render%26direct%26public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF+%7C+aniline_aug-cc-pVDZ_E_orb33_A2_LUMO.png&parentUrl=https://osf.io/b9xac/&format=2400x2400.jpeg [9]: https://mfr.osf.io/export?url=https://osf.io/zyx5f/?action=download%26mode=render%26direct%26public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF+%7C+aniline_wf_0.1-25.1eV_orb33_A2_Xsect-Betas_100319.png&parentUrl=https://osf.io/zyx5f/&format=2400x2400.jpeg [10]: https://mfr.osf.io/export?url=https://osf.io/h9f3y/?action=download%26mode=render%26direct%26public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF+%7C+aniline_wf_0.1-25.1eV_orb33_A2_MFPADs_X-pol_0-13eV_100319.png&parentUrl=https://osf.io/h9f3y/&format=2400x2400.jpeg [11]: https://mfr.osf.io/export?url=https://osf.io/xctr8/?action=download%26mode=render%26direct%26public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF+%7C+aniline_wf_0.1-25.1eV_orb33_A2_MFPADs_Y-pol_0-13eV_100319.png&parentUrl=https://osf.io/xctr8/&format=2400x2400.jpeg [12]: https://mfr.osf.io/export?url=https://osf.io/hux3m/?action=download%26mode=render%26direct%26public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF+%7C+aniline_wf_0.1-25.1eV_orb33_A2_MFPADs_Z-pol_0-13eV_100319.png&parentUrl=https://osf.io/hux3m/&format=2400x2400.jpeg [13]: https://mfr.osf.io/export?url=https://osf.io/6ryjk/?action=download%26mode=render%26direct%26public_file=True&initialWidth=536&childId=mfrIframe&parentTitle=OSF+%7C+aniline_wf_0.1-25.1eV_orb33_A2_pWaves_Z-pol_0-25eV_150319.png&parentUrl=https://osf.io/6ryjk/&format=2400x2400.jpeg