A CASSCF/icMRCI study of the electric field gradient in low-lying electronic states of N2+/N2

Polák, R.; Fišer, Jiřı́

doi:10.1016/s0301-0104(03)00138-1

Cited by 22 publications

(18 citation statements)

References 53 publications

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“…As can be seen, both potentials are nearly identical in the vicinity of the energy minimum, thus suggesting that a Morse description of core-hole states for which standard CASSCF-MRCI calculations are not so easy to perform is accurate enough. For the ground state of the neutral and the cation, as well as for the lowest excited (valence) states of the cation, our calculated potential energy curves are in very good agreement with the ones previously reported in the literature 7,60,65,114,120,[126][127][128][129][130][131][132][133][134][135][136][137][138][139][140] .…”

Section: Inclusion Of the Nuclear Motionsupporting

confidence: 89%

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Plésiat

Decleva

Martín

2012

Phys. Chem. Chem. Phys.

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Esta es la versión de autor del artículo publicado en: This is an author produced version of a paper published in: We present a detailed account of existing theoretical methods specially designed to provide vibrationally resolved photoionization cross sections of simple molecules within the Born-Oppenheimer approximation, with emphasis on newly developed methods based on density functional theory. The performance of these methods is shown for the case of N 2 and CO photoionization. Particular attention is paid to the region of high photon energies, where the electron wavelength is comparable to the bond length and, therefore, two-center interferences and diffraction are expected to occur. As shown in a recent work [Canton et al., Proc. Natl. Acad. Sci., 2011, 108, 73027306], the main experimental difficulty, which is to extract the relatively small diffraction features from the rapidly decreasing cross section, can be easily overcome by determining ratios of vibrationally resolved photoelectron spectra and existing theoretical calculations. From these ratios, one can thus get direct information about the molecular geometry. In this work, results obtained in a wide range of photon energies and for many different molecular orbitals of N 2 and CO are discussed and compared with the available experimental measurements. From this comparison, limitations and further possible improvements of the existing theoretical methods are discussed. The new results presented in the manuscript confirm that the conclusions reported in the above reference are of general validity.

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Section: Inclusion Of the Nuclear Motionsupporting

confidence: 89%

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Plésiat

Decleva

Martín

2012

Phys. Chem. Chem. Phys.

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“…Variation with bond length of the electric field gradient components q zz and dq = jq xx À q yy j. B3LYP data with (1) EPR-III and (2) aug-ccpVQZ basis sets. CI data [18] for q zz also shown (3).…”

Section: Spin-density Distribution: Anisotropic-dipolar Terms C [3t Zmentioning

confidence: 86%

“…Previous studies on 2 P states [17][18][19][20] have only listed selected components [(ÀH zz = H xx /2 = H yy /2);…”

Section: Charge Density Distribution: Multipole Moments Polarizabilimentioning

confidence: 99%

“…Table 4. A CI study [18] listed q zz = 1.63 a.u. at R = 2.2 a.u., to be compared with our B3LYP result (q zz = 1.757 a.u.).…”

Section: 12mentioning

confidence: 99%

“…Theoretical papers dealing with the molecular properties for N 2 þ are also scarce: only three have been published to date, to the best of our knowledge. Berning and Werner [17] reported H zz , a k , and a \ for the A state alone; Polak and Fiser [18] listed q zz 's for X, A, and B; finally, Feher and Martin [19] calculated H zz for A, together with H zz , U zzzz , hai, and Da for the X state. These theoretical works assigned just one independent component to traceless tensor properties (H zz , U zzzz , q zz ), not only for the totally symmetric X 2 R g þ state but also for the spatially degenerate A 2 P u .…”

Section: Introductionmentioning

confidence: 99%

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The A2Πu state of : Electric properties, fine and hyperfine coupling constants, and magnetic moments (g-factors). A theoretical study

Bruna

Grein

2008

Journal of Molecular Spectroscopy

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Spectroscopic constants and molecular properties of A³Σ_u⁺, B³Π_g, W³Δ_u, and B^′3Σ_u⁻ electronic states of the N₂ molecule

Shi

Xing

Sun

et al. 2011

Int J of Quantum Chemistry

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electronic states of the N 2 molecule have been studied for internuclear separations from 0.05 to 2.0 nm using the full valence complete active space self-consistent-field method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent basis sets. Effects on the PECs by the core-valence correlation and relativistic corrections are taken into account. The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation. The core-valence correlation correction is made with the cc-pCV5Z basis set. And the relativistic correction is performed at the level of cc-pV5Z basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by the Davidson modification (MRCIþQ). These PECs are extrapolated to the complete basis set limit.

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A CASSCF/icMRCI study of the electric field gradient in low-lying electronic states of N2+/N2

Cited by 22 publications

References 53 publications

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

The A2Πu state of : Electric properties, fine and hyperfine coupling constants, and magnetic moments (g-factors). A theoretical study

Spectroscopic constants and molecular properties of A³Σ_u⁺, B³Π_g, W³Δ_u, and B^′3Σ_u⁻ electronic states of the N₂ molecule

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A CASSCF/icMRCI study of the electric field gradient in low-lying electronic states of N2+/N2

Cited by 22 publications

References 53 publications

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

The A2Πu state of : Electric properties, fine and hyperfine coupling constants, and magnetic moments (g-factors). A theoretical study

Spectroscopic constants and molecular properties of A3Σu+, B3Πg, W3Δu, and B′3Σu− electronic states of the N2 molecule

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Spectroscopic constants and molecular properties of A³Σ_u⁺, B³Π_g, W³Δ_u, and B^′3Σ_u⁻ electronic states of the N₂ molecule