VUV optical-absorption and electron-energy-loss spectroscopy of formamide

Gingell, JM; Mason, Nigel J.; Zhao, Hong; Walker, Isobel C.; Siggel, M. R. F.

doi:10.1016/s0301-0104(97)00137-7

Cited by 72 publications

(89 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The two highest occupied molecular orbitals, n O and 2, have been reported to be very close in energy 6,24,25 with the general consensus nowadays that the n O orbital is above the 2 orbital. The ionic ground state D 0 is consequently assumed to derive from the removal of an electron from this n O orbital, leading to the X 2 AЈ ionic state, whereas removal of an electron from the 2 orbital leads to the D 1 (1 2 AЉ) ionic state.…”

Section: Introductionmentioning

confidence: 71%

“…(7) 2 (3aЉ) 0 configuration. 6 As far as the doubly occupied orbitals are concerned, the most relevant can be characterized as follows: the 1 (1aЉ) orbital is delocalized and totally bonding, the nonbonding 2 (2aЉ) orbital has an electron density on the oxygen and nitrogen atoms, and the nominally nonbonding 10 (10aЈ) orbital is mostly localized on the oxygen atom and therefore often designated as the n O orbital. The 3* (3aЉ) orbital is antibonding and is of importance when low-lying electronically excited states are considered.…”

Section: Introductionmentioning

confidence: 99%

“…6,24,29,30 Five bands, historically labeled as W, R 1 , V 1 , R 2 , and Q, have been identified in this spectrum. A weak n O -3* ͑W band͒ has been placed at 5.8 eV.…”

Section: Introductionmentioning

confidence: 99%

“…A weak n O -3* ͑W band͒ has been placed at 5.8 eV. A recent vacuum-ultraviolet ͑vuv͒ electron energy loss spectroscopic ͑EELS͒ study 6 places the 2-3* valence transition (V 1 ) at 7.36 eV. This study has identified two Rydberg states at 6.70 eV (R 1 ) and at 7.72 eV (R 2 ), and proposed a large number of assignments for other weak features in terms of Rydberg states converging primarily upon D 0 , but in some cases also in terms of Rydberg states converging upon D 1 .…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Excited and ionic states of formamide: An excited-state photoelectron spectroscopy and ab initio study

Steege

Lagrost

Buma

et al. 2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

. (2002). Excited and ionic states of formamide: an excited-state photoelectron spectroscopy and ab initio study. Journal of Chemical Physics, 117, 8270. DOI: 10.1063/1.1513456 General rightsIt is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), other than for strictly personal, individual use, unless the work is under an open content license (like Creative Commons). Disclaimer/Complaints regulationsIf you believe that digital publication of certain material infringes any of your rights or (privacy) interests, please let the Library know, stating your reasons. In case of a legitimate complaint, the Library will make the material inaccessible and/or remove it from the website. Please Ask the Library: http://uba.uva.nl/en/contact, or a letter to: Library of the University of Amsterdam, Secretariat, Singel 425, 1012 WP Amsterdam, The Netherlands. You will be contacted as soon as possible. High-resolution excited-state photoelectron spectroscopy has been applied to unravel the spectroscopic and dynamic properties of the excited states of formamide populated by two-and three-photon excitation. In combination with ab initio calculations, this approach has led to various reassignments of previously observed states, and to the observation of new states. One of the aspects that particularly emerges from the present study is the important role of vibronic coupling, which leads to states of heavily mixed character. Projection on the ionic manifold-as is done in our studies-is, however, able to determine the various contributions of the wave function. Our studies have enabled us as well to resolve an apparent disagreement concerning the values of the ionization energies of the ground and first excited state of the radical cation. We find here adiabatic values of 10.233Ϯ0.008 and 10.725Ϯ0.020 eV, respectively. A final issue our studies shed light on concerns the vibrational properties of the ground state of the radical cation.

show abstract

Section: Introductionmentioning

confidence: 71%

Section: Introductionmentioning

confidence: 99%

“…6,24,29,30 Five bands, historically labeled as W, R 1 , V 1 , R 2 , and Q, have been identified in this spectrum. A weak n O -3* ͑W band͒ has been placed at 5.8 eV.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Excited and ionic states of formamide: An excited-state photoelectron spectroscopy and ab initio study

Steege

Lagrost

Buma

et al. 2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Overall, there is good agreement between the absorption spectra predicted with the two basis sets, and the smaller d-aug-cc-pVDZ basis set is used in subsequent calculations. Figure 1 shows the computed spectra based on CP-MD simulations at 300, 400, and 500 K with the experimental spectrum reported by Gingell et al 13 shown in bold. At 300 K, the spectrum generally has the correct shape with an intense band at the correct energy arising predominantly from the π nb π* transition.…”

Section: Resultsmentioning

confidence: 94%

Ab Initio Finite-Temperature Electronic Absorption Spectrum of Formamide

Besley

Doltsinis

2006

J. Chem. Theory Comput.

View full text Add to dashboard Cite

Abstract:A combination of Car-Parrinello molecular dynamics (CP-MD) and high-level ab initio quantum chemical calculations has been used to calculate the electronic absorption spectrum of formamide at finite temperatures. Thermally broadened spectra have been obtained by averaging over a large number of single-point multireference configuration interaction excitation energies calculated for geometries sampled from a CP-MD simulation. Electronic excitation spectra of possible contaminants ammonia and formamidic acid have also been computed. Ammonia exhibits a strong peak in the shoulder region of the experimental formamide spectrum at 6.5 eV, and formamidic acid has a strong absorption above 7.5 eV. The calculations reproduce the shape of the experimental absorption spectrum, in particular, the low-energy shoulder of the main peak, and demonstrate how finite-temperature electronic absorption spectra can be computed from first principles.

show abstract

Guanine, Adenine, and Hypoxanthine Production in UV‐Irradiated Formamide Solutions: Relaxation of the Requirements for Prebiotic Purine Nucleobase Formation

et al. 2010

View full text Add to dashboard Cite

Relaxed requirements: We demonstrate the formation of adenine, hypoxanthine, and guanine from heated (130 °C), UV-irradiated formamide solutions in the absence of an inorganic catalyst. Evidence is also provided that "classical" HCN pathways for purine nucleobase production are also active in heated and UV-irradiated formamide reactions. (Chemical Equation Presented) © 2010 Wiley-VCH Verlag GmbH& Co. KGaA

show abstract

VUV optical-absorption and electron-energy-loss spectroscopy of formamide

Cited by 72 publications

References 34 publications

Excited and ionic states of formamide: An excited-state photoelectron spectroscopy and ab initio study

Excited and ionic states of formamide: An excited-state photoelectron spectroscopy and ab initio study

Ab Initio Finite-Temperature Electronic Absorption Spectrum of Formamide

Guanine, Adenine, and Hypoxanthine Production in UV‐Irradiated Formamide Solutions: Relaxation of the Requirements for Prebiotic Purine Nucleobase Formation

Contact Info

Product

Resources

About