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DOI: 10.6084/m9.figshare.1012556
title: Shape resonances for valence shell ionization of pyridazine, see text (section 4.5) for explanation

description: <b>Table 7.</b> Shape resonances for valence shell ionization of pyridazine, see text (section 4.5) for explanation. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012554.v1
title: Energies and proposed assignments for structure due to valence or Rydberg states in the photoabsorption spectrum of pyridazine

description: <b>Table 5.</b> Energies and proposed assignments for structure due to valence or Rydberg states in the photoabsorption spectrum of pyridazine. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012556.v1
title: Shape resonances for valence shell ionization of pyridazine, see text (section 4.5) for explanation

description: <b>Table 7.</b> Shape resonances for valence shell ionization of pyridazine, see text (section 4.5) for explanation. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012550
title: Vertical ionization energies of the outer valence orbitals of pyridazine

description: <b>Table 1.</b> Vertical ionization energies of the outer valence orbitals of pyridazine. All calculations were carried out with a cc-pVTZ basis set. The active space (2323) consists of 2a<sub>1</sub> 3b<sub>1</sub> 2b<sub>2</sub> 3a<sub>2</sub> active orbitals, with 14 correlated electrons in the neutral molecule and 13 correlated electrons in the cations. All electrons were correlated in the NEVPT2 calculations. π or n<sub>N</sub> is used to label the orbital bonding character, where n<sub>N</sub> denotes a non-bonding orbital on the nitrogen atom. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012551
title: Binding energies of occupied and virtual valence orbitals of pyridazine

description: <b>Table 2.</b> Binding energies of occupied and virtual valence orbitals of pyridazine. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012552
title: Electric-dipole allowed singlet–singlet valence electron excitations in pyridazine

description: <b>Table 3.</b> Electric-dipole allowed singlet–singlet valence electron excitations in pyridazine. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012553
title: Electric-dipole-forbidden (A<sub>2</sub>) and/or spin-forbidden (singlet–triplet) valence electron excitations in pyridazine up to 5 eV

description: <b>Table 4.</b> Electric-dipole-forbidden (A<sub>2</sub>) and/or spin-forbidden (singlet–triplet) valence electron excitations in pyridazine up to 5 eV. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012552.v1
title: Electric-dipole allowed singlet–singlet valence electron excitations in pyridazine

description: <b>Table 3.</b> Electric-dipole allowed singlet–singlet valence electron excitations in pyridazine. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012553.v1
title: Electric-dipole-forbidden (A<sub>2</sub>) and/or spin-forbidden (singlet–triplet) valence electron excitations in pyridazine up to 5 eV

description: <b>Table 4.</b> Electric-dipole-forbidden (A<sub>2</sub>) and/or spin-forbidden (singlet–triplet) valence electron excitations in pyridazine up to 5 eV. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012550.v1
title: Vertical ionization energies of the outer valence orbitals of pyridazine

description: <b>Table 1.</b> Vertical ionization energies of the outer valence orbitals of pyridazine. All calculations were carried out with a cc-pVTZ basis set. The active space (2323) consists of 2a<sub>1</sub> 3b<sub>1</sub> 2b<sub>2</sub> 3a<sub>2</sub> active orbitals, with 14 correlated electrons in the neutral molecule and 13 correlated electrons in the cations. All electrons were correlated in the NEVPT2 calculations. π or n<sub>N</sub> is used to label the orbital bonding character, where n<sub>N</sub> denotes a non-bonding orbital on the nitrogen atom. <strong>Abstract</strong> The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the {\rm \tilde X}\;{}^2{\rm B}_{\rm 2} state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the {\rm \tilde A}\;{}^2{\rm A}_{\rm 2} state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet–singlet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory.
DOI: 10.6084/m9.figshare.1012540
title: Mean values of the various operators for the ro-vibrational states in the HT<sup>+</sup> molecular ion

description: <b>Table 3.</b> Mean values of the various operators for the ro-vibrational states in the HT<sup>+</sup> molecular ion. <strong>Abstract</strong> We present systematic calculations of the leading order relativistic corrections for a wide range of rotational and vibrational states of the HT<sup>+</sup> molecular ion. Finite size effects are also taken into account. These are the first complete <em>ab initio</em> calculations, which may be used for precision spectroscopy of the ro-vibrational spectrum in HT<sup>+</sup>.
DOI: 10.6084/m9.figshare.1012541
title: <em>P</em>-odd interaction constant <em>W<sub>A</sub></em> (in Hz) for the ground state <sup>2</sup>∑<sub>1/2</sub> of the YbF molecule

description: <b>Table 1.</b> <em>P</em>-odd interaction constant <em>W<sub>A</sub></em> (in Hz) for the ground state <sup>2</sup>∑<sub>1/2</sub> of the YbF molecule. <strong>Abstract</strong> We present the result for the <em>P</em>-odd electron–nucleus interaction constant <em>W<sub>A</sub></em> of the YbF molecule in the ground (<sup>2</sup>∑<sub>1/2</sub>) state, computed by using a fully relativistic restricted active space configuration-interaction method, which yields the result <em>W<sub>A</sub></em> = 543 Hz, in reasonable agreement with previous calculations. This result will be useful for experimentalists proposing new experiments in the search for nuclear-spin-dependent parity-nonconserving effects in the YbF molecule.
DOI: 10.6084/m9.figshare.1012539
title: Hyperfine splitting (in MHz) of ro-vibrational levels of the HT<sup>+</sup> molecular ion

description: <b>Table 2.</b> Hyperfine splitting (in MHz) of ro-vibrational levels of the HT<sup>+</sup> molecular ion. <strong>Abstract</strong> We present systematic calculations of the leading order relativistic corrections for a wide range of rotational and vibrational states of the HT<sup>+</sup> molecular ion. Finite size effects are also taken into account. These are the first complete <em>ab initio</em> calculations, which may be used for precision spectroscopy of the ro-vibrational spectrum in HT<sup>+</sup>.