The riddle of the forbidden UV absorption of aqueous nitrate: the oscillator strength of the n → π* transition in NO3− including second order vibronic coupling

2019 ◽  
Vol 21 (42) ◽  
pp. 23466-23472 ◽  
Author(s):  
Pernille D. Pedersen ◽  
Maria Harris Rasmussen ◽  
Kurt V. Mikkelsen ◽  
Matthew S. Johnson
Keyword(s):  
Oscillator Strength ◽  
Vibronic Coupling ◽  
Second Order ◽  
Uv Absorption ◽  
Nitrate Anion ◽  
Simple Scheme

The environmentally relevant n → π* transition in the nitrate anion is doubly forbidden by symmetry. A simple scheme for including second order vibronic coupling is presented.

Vibronic coupling in trimers. Statics: the effects of second-order vibronic coupling

1992 ◽  
Vol 166 (1-2) ◽  
pp. 19-34 ◽  
Author(s):  
Mark J. Riley ◽  
Hans U. Güdel ◽  
Andrew H. Norton
Keyword(s):  
Vibronic Coupling ◽  
Second Order

A Comparison of Møller-Plesset and Coupled Cluster Linear Response Theory Methods for the Calculation of Dipole Oscillator Strength Sum Rules and C6 Dispersion Coefficients

2008 ◽  
Vol 73 (11) ◽  
pp. 1415-1436 ◽  
Author(s):  
Ivana Paidarová ◽  
Stephan P. A. Sauer
Keyword(s):  
Oscillator Strength ◽  
Linear Response ◽  
Sum Rules ◽  
Linear Response Theory ◽  
Second Order ◽  
Coupled Cluster ◽  
Response Theory ◽  
Polarization Propagator ◽  
Dipole Oscillator ◽  
Moller Plesset

Four correlated linear response theory methods - the second order polarization propagator approximation (SOPPA), the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), the CC2 and coupled cluster singles doubles (CCSD) linear response theory - were used to determine the dipole oscillator strength sum rules of the hydrogen halides HX (with X = F, Cl, Br and I) and the C6 dispersion coefficient for all pairs of interacting HX molecules via numerical integration of the Casimir-Polder formula. The dependence of the polarizabilities, their frequency dependence and the C6 coefficients on the level of correlation and the dependence of the C6 coefficients on the two intramolecular bond lengths were studied.

Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption

2013 ◽  
Vol 117 (48) ◽  
pp. 12868-12877 ◽  
Author(s):  
Ondřej Svoboda ◽  
Lucie Kubelová ◽  
Petr Slavíček
Keyword(s):  
Uv Absorption ◽  
Nitrate Anion

CNDO-calculation of second order vibronic coupling in the 1B2u-1A1g transition of benzene

1981 ◽  
Vol 62 (1-2) ◽  
pp. 187-193 ◽  
Author(s):  
Gad Fischer ◽  
J.R. Reimers ◽  
I.G. Ross
Keyword(s):  
Vibronic Coupling ◽  
Second Order ◽  
Cndo Calculation

UV Absorption Spectra of Methyl, Cyclopropyl Ketones

1975 ◽  
Vol 30 (8) ◽  
pp. 1023-1027
Author(s):  
Jabria A. Al-Khafaji ◽  
Muthana Shanshal
Keyword(s):  
Carbonyl Group ◽  
Absorption Spectra ◽  
Organic Solvents ◽  
Methyl Ketone ◽  
Second Order ◽  
Uv Absorption ◽  
Order Perturbation ◽  
Methyl Ketones ◽  
Uv Absorption Spectra ◽  
Cyclopropyl Ketones

Abstract The UV absorption spectra of some 1, alkyl, cyclopropyl, methyl ketones are recorded in different solvents. For the 1, methyl, cyclopropyl, methyl ketone (3) a Δ - π* band is observed in organic solvents. The spectra are discussed in terms of a second order perturbation of both Walsh and MO′s of cyclopropane and the carbonyl group. It is found that the hypsodiromic shift of the n-π* band in the cyclopropyl ketones is due to a destabilization of the π* MO. The appearance of a Δ - π* in (3) is due to a rotation of the carbonyl group from the bisected conformation and a stabilization of the π* MO.

The pulse radiolysis of 1-propanol at 147 to 300 K

1976 ◽  
Vol 54 (4) ◽  
pp. 531-536 ◽  
Author(s):  
L. Gilles ◽  
A. W. Boyd
Keyword(s):  
Temperature Dependence ◽  
Pulse Radiolysis ◽  
Radical Reaction ◽  
Second Order ◽  
Uv Absorption ◽  
Solvated Electron ◽  
Temperature Range ◽  
Electron Pulses ◽  
Kinetics Of

Using ∼20 ns electron pulses the spectra and kinetics of the electron and an absorption in the uv in 1-propanol have been determined at temperatures from 147 to 300 K. The uv absorption is attributed to the hydroxy propyl radical, CH3CH2ĊHOH; it is formed within ∼20 ns over this temperature range and disappears by second order kinetics. The results for the formation of the solvated electron are in agreement with those of Baxendale and Wardman. The temperature dependence of both the radical–radical reaction and the reaction of the solvated electron with N2O is very nearly the same as that of T/η.

The symmetric dimer: Effects of second-order vibronic coupling

1990 ◽  
Vol 148 (2-3) ◽  
pp. 229-240 ◽  
Author(s):  
Mark J. Riley ◽  
Elmars R. Krausz
Keyword(s):  
Vibronic Coupling ◽  
Second Order
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