OSCILLATOR STRENGTH MEASUREMENT FOR THEA(0–6)–X(0),C(0)–X(0), ANDE(0)–X(0) TRANSITIONS OF CO BY THE DIPOLE (γ,γ) METHOD

Xu, Kailai; Liu, Y. W.; Xu, Long-Quan; Ni, Dongdong; Yang, Kè; Hiraoka, Nozomu; Tsuei, Ku‐Ding; Zhu, Lin-Fan

doi:10.1088/0004-637x/807/1/96

Cited by 16 publications

(14 citation statements)

References 25 publications

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“…47,123 For the lowest and well-studied Π ES, the present 8.46±0.01 eV Δ𝐸 vert value is close to our recent FCI estimate (8.48 eV) 5 as well as to the experimental value (8.51 eV) deduced with the help of the measured spectroscopic constants and the reconstruction of the potential energy surfaces. 124 The computed value of 𝑓 = 0.165 is in very reasonable agreement with the estimates obtained by dipole (e,e) and (𝛾,𝛾) spectroscopies: 0.181 119 and 0.194, 121 respectively. We refer the interested readers to Tables 3 and 4 The two Stark effect measurements we are aware of yield 𝜇 ES = −0.15 ± 0.05 D (analysis of the 0-0 band) 120 and 𝜇 ES = −0.34 ± 0.01 D (two-photon LIF), 122 which are also somehow inconsistent, yet of the same order of magnitude as our GS and ES values, respectively.…”

Section: Cosupporting

confidence: 80%

“…The second Rydberg Σ + transition is much more dipoleallowed than the first, and our TBE/CBS of 0.146 ± 0.016 for the oscillator strength is consistent with the most recent measurement (0.136). 121 The dipole moment of this ES is large, positive, and rather unaffected by structural relaxation effects (Table S4 in the Supporting Information), our extrapolated value of 4.94 ± 0.47 D agreeing well with the two available experimental estimates: 4.52 ± 0.35 120 and 4.50 ± 0.07 D. 122 Eventually, for the highest ES of CO considered herein, the extrapolated f value perfectly fits the measurements. 119,121 We provide, as far as we know, the first estimate of its dipole moment, which is rather small and negative (see bottom of Table 5).…”

Section: Introductionsupporting

confidence: 85%

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Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules

Chrayteh

Blondel

Loos

et al. 2020

J. Chem. Theory Comput.

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This work presents a series of highly-accurate excited-state properties obtained using high-order coupledcluster (CC) calculations performed with a series of diffuse containing basis sets, as well as extensive comparisons with experimental values. Indeed, we have computed both the main ground-to-excited transition property, the oscillator strength, as well as the ground-and excited-state dipole moments, considering thirteen small molecules (hydridoboron, hydrogen chloride, water, hydrogen sulfide, boron fluoride, carbon monoxide, dinitrogen, ethylene, formaldehyde, thioformaldehyde, nitroxyl, fluorocarbene, and silylidene). We systematically include corrections up to the quintuple (CCSDTQP) in the CC expansion and extrapolate to the complete basis set limit. When comparisons with experimental measurements are possible, that is, when a number of consistent experimental data can be found, theory typically provides values falling within the experimental error bar for the excited-state properties. Besides completing our previous studies focussed on transition energies (

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Section: Cosupporting

confidence: 80%

Section: Introductionsupporting

confidence: 85%

Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules

Chrayteh

Blondel

Loos

et al. 2020

J. Chem. Theory Comput.

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“…The vibronic states can be resolved with the good energy resolution in Xu et al [], but the moderate incident electron energy of 300 eV may not be high enough to approach the first Born approximation. With the dramatic development of third generation synchrotron radiation and the crystal spectrometer, the brightness and the energy resolution of the X‐ray scattering technique have been greatly improved, which provides the possibility for the measurements of the dynamic parameters of atoms and molecules [ Xie et al , ; Bradley et al , ; Zhu et al , ; Liu et al , ; Peng et al , ; Kang et al , ; Xu et al , ; Liu et al , ]. Recently, the X‐ray scattering results, which are free from the high‐order Born terms, were obtained by Bradley et al [] and Peng et al [] at the energy resolutions of 1 eV and 70 meV, respectively.…”

Section: Introductionmentioning

confidence: 99%

Integral cross sections of the dipole‐allowed excitations of nitrogen molecule studied by the fast electron scattering

Liu

et al. 2017

JGR Space Physics

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The integral cross sections (ICSs) of the electron scattering of nitrogen molecule are of great importance to the understanding of many different aspects of atmospheric physics. In the present work, the generalized oscillator strengths (GOSs) of the valence shell excitations of b′1Πu, b′1Σu+, c31Πu, c4′1Σu+, and o31Πu of nitrogen have been determined by fast electron scattering at an incident electron energy of 1500 eV and an energy resolution of 70 meV. By cross‐checking strictly the present results with the previous electron scattering and inelastic X‐ray scattering (IXS) ones, the accuracy and reliability of the GOSs for the corresponding dipole‐allowed transitions of nitrogen are tested stringently. Based on the accurate GOSs of these dipole‐allowed transitions, their ICSs are obtained systematically from the threshold to 5000 eV for the first time with the aid of the BE‐Scaling (B is the binding energy and E is the excitation energy) method, and the corresponding ICSs at the moderate and high energies are the only available data to the best of our knowledge.

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“…We have introduced an approach to compute highly accurate excited-state solutions of the electronic Schrödinger equation for molecules by using deep neural networks that are trained in an unsupervised manner with variational Monte Carlo. We have employed the PauliNet architecture [29] to approximate the ground- [42,54,55]; excitation energies from CC [50][51][52][56][57][58][59], DFT [58][59][60][61] and TBE [50,51,56,62,63]; oscillator strengths from (MR-)CC [50-52, 64, 65], DFT [66] and experiment [67][68][69][70][71]. Left: Convergence of the total energy of the ground state (red) and excited state (light red) with training.…”

Section: Discussionmentioning

confidence: 99%

Electronic excited states in deep variational Monte Carlo

Entwistle¹,

Schätzle²,

Erdman³

et al. 2022

Preprint

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Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude of important applications. One ab initio method for solving the electronic Schrödinger equation that scales favorably for large systems and whose accuracy is limited only by the choice of wavefunction ansatz employed is variational quantum Monte Carlo (QMC). The recently introduced deep QMC approach, using a new class of ansatzes represented by deep neural networks, has been shown to generate nearly exact ground-state solutions for molecules containing up to a few dozen electrons, with the potential to scale to much larger systems where other highly accurate methods are not feasible. In this paper, we advance one such ansatz (PauliNet) to compute electronic excited states through a simple variational procedure. We demonstrate our method on a variety of small atoms and molecules where we consistently achieve high accuracy for low-lying states. To highlight the method's potential for larger systems, we show that for the benzene molecule, PauliNet is on par with significantly more expensive high-level electronic structure methods in terms of the excitation energy and outperforms them in terms of absolute energies.

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OSCILLATOR STRENGTH MEASUREMENT FOR THEA(0–6)–X(0),C(0)–X(0), ANDE(0)–X(0) TRANSITIONS OF CO BY THE DIPOLE (γ,γ) METHOD

Cited by 16 publications

References 25 publications

Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules

Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules

Integral cross sections of the dipole‐allowed excitations of nitrogen molecule studied by the fast electron scattering

Electronic excited states in deep variational Monte Carlo

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