Biological Molecules

Robin, M. B.

doi:10.1016/b978-0-12-589903-1.50026-6

Cited by 121 publications

(145 citation statements)

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“…where TEMP is an empirical temperature correction for the interval 0 to 298 K that includes, in addition to the classical approximation for translation 3 The DMC heat of formation at 298 for the triplet-state is found to lie ~ 4kcal/mol above Qi et al's [12] estimate from their photodissociation experiment. Suits has indicated, however that the 3 kcal/mol error of the experiment is an underestimate given the way that the error was extracted -a procedure in which one peak was fit that was buried within another peak [43].…”

Section: B Heats Of Formationmentioning

confidence: 82%

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Quantum Monte Carlo study of singlet–triplet transition in ethylene

Akramine

Kollias

Lester

2003

The Journal of Chemical Physics

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A theoretical study is reported of the transition between the ground state ( and the lowest triplet state( ) of ethylene based on the diffusion Monte Carlo (DMC) variant of the quantum Monte Carlo method. Using DMC trial functions constructed from Hartree-Fock, complete active space self-consistent field and multi-configuration self-consistent field wave functions, we have computed the atomization energy and the heat of formation of both states, and adiabatic and vertical energy differences between these states using both all-electron and effective core potential DMC. The ground state atomization energy and heat of formation are found to agree with experiment to within the error bounds of the computation and experiment.Predictions by DMC of the triplet state atomization energy and heat of formation are presented.The adiabatic singlet-triplet energy difference is found to differ by 5 kcal/mol from the value obtained in a recent photodissociation experiment.1

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Section: B Heats Of Formationmentioning

confidence: 82%

“…Ethylene has been studied exhaustively in the vapor and crystalline phases; earlier results have been summarized by Robin [3]. Electron energy loss spectroscopy (EELS) revealed that the 1 vertical transition occurs at 97 kcal/mol [4,5].…”

Section: Introductionmentioning

confidence: 99%

Quantum Monte Carlo study of singlet–triplet transition in ethylene

Akramine

Kollias

Lester

2003

The Journal of Chemical Physics

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“…9 can be compared to the H À yield obtained from 10 monolayer thick film of frozen tetrahydrofuran-3-ol by Antic et al 54,55 They observed a shoulder at 7.3 eV followed by a peak at 10 eV, features which probably correspond to the present features at 6.4 and 8.1 eV, but shifted toward higher energies by the surrounding molecules in the condensed phase-an effect similar to the blue shift of Rydberg states of neutral molecules. 56 A band with an onset at 2.50 eV is observed in the (M À 1) À spectrum and is assigned to dissociation via a s * O-H shape resonance as in the preceding alcohols. The onset is at a distinctly lower energy than in methanol, and this change is reflected in the calculated threshold energy ( Table 1).…”

Section: Tetrahydrofuran-3-ol (4)mentioning

confidence: 89%

“…It appears that most DEA bands in this energy range are due to Feshbach resonances with double occupation of Rydberg-like orbitals and a positive ion core. 19,20 An unambiguous assignment of the high energy bands to such resonances has occasionally been possible in small molecules where the DEA bands have sharp vibrational structure which resembles that of a Rydberg excited state of the neutral molecule (the parent state) and that of the photoelectron band of the positive ion (the grandparent state). Examples are ammonia 20 and acetaldehyde.…”

Section: Introductionmentioning

confidence: 99%

Electron-induced chemistry of alcohols

Ibănescu

May

Monney

et al. 2007

Phys. Chem. Chem. Phys.

104

127

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We studied dissociative electron attachment to a series of compounds with one or two hydroxyl groups. For the monoalcohols we found, apart from the known fragmentations in the 6-12 eV range proceeding via Feshbach resonances, also new weaker processes at lower energies, around 3 eV. They have a steep onset at the dissociation threshold and show a dramatic D/H isotope effect. We assigned them as proceeding via shape resonances with temporary occupation of s * O-H orbitals. These low energy fragmentations become much stronger in the larger molecules and the strongest DEA process in the compounds with two hydroxyl groups, which thus represent an intermediate case between the behavior of small alcohols and the sugar ribose which was discovered to have strong DEA fragmentations near zero electron energy [S. Ptasin´ska, S. Denifl, P. Scheier and T. D. Ma¨rk, J. Chem. Phys., 2004, 120, 8505]. Above 6 eV, in the Feshbach resonance regime, the dominant process is a fast loss of a hydrogen atom from the hydroxyl group. In some cases the resulting (M À 1) À anion (loss of hydrogen atom) is sufficiently energyrich to further dissociate by loss of stable, closed shell molecules like H 2 or ethene. The fast primary process is state-and site selective in several cases, the negative ion states with a hole in the n O orbital losing the OH hydrogen, those with a hole in the s C-H orbitals the alkyl hydrogen.

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“…C 2 H 2 has been investigated extensively, both experimentally and theoretically. Herzberg (1966) and Robin (1985) reviewed in detail the work reported before 1985. More recent aspects include measurements of the absolute cross section for photoabsorption in the Rydberg series of gaseous acetylene in the wavelength region 105-155 nm (Suto & Lee 1984;Cooper et al 1995) and the virtual valence band systemÃ←X at 214-248 nm (Watson et al 1982); the absorption spectrum in solid Ar at 10 K was measured in the wavelength region 107-220 nm (Wu et al 2010).…”

Section: Introductionmentioning

confidence: 99%

ABSORPTION CROSS SECTION OF GASEOUS ACETYLENE AT 85 K IN THE WAVELENGTH RANGE 110-155 nm

Cheng¹,

Chen²,

Lu³

et al. 2011

ApJS

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Absorption spectra and absorption cross sections of gaseous acetylene, C 2 H 2 , at 298 and 85 K were measured in the wavelength range 110-155 nm with a slit-jet system coupled to a synchrotron as a source of vacuum ultraviolet light. Using published spectral parameters of C 2 H 2 , we simulated the absorption profile for the Rydberg transition to state 4R 0 in the range 124.6-125.1 nm, according to which the temperature of the jet-expanded sample at stagnation pressure 200 Torr is 85 ± 5 K. Our cross sections of C 2 H 2 are applicable for determining properties sensitive to temperature for diagnostic work on Saturn and Titan.

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Biological Molecules

Cited by 121 publications

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Quantum Monte Carlo study of singlet–triplet transition in ethylene

Quantum Monte Carlo study of singlet–triplet transition in ethylene

Electron-induced chemistry of alcohols

ABSORPTION CROSS SECTION OF GASEOUS ACETYLENE AT 85 K IN THE WAVELENGTH RANGE 110-155 nm

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