Vibrationally excited states of HC5P: millimetre-wave spectroscopy and coupled cluster calculationsElectronic supplementary information (ESI) available: Theoretical force constants, measured transition frequencies and least-squares residuals. See http://www.rsc.org/suppdata/cp/b3/b307069g/

2003 ◽  
Vol 5 (19) ◽  
pp. 4090 ◽  
Author(s):  
L. Bizzocchi ◽  
C. Degli Esposti ◽  
P. Botschwina
Keyword(s):  
Least Squares ◽  
Excited States ◽  
Force Constants ◽  
Supplementary Information ◽  
Coupled Cluster ◽  
Vibrationally Excited ◽  
Millimetre Wave ◽  
Measured Transition

scholarly journals Chirped-pulse Fourier transform millimeter-wave spectroscopy of ten vibrationally excited states of i-propyl cyanide: exploring the far-infrared region

2017 ◽  
Vol 19 (3) ◽  
pp. 1751-1756 ◽  
Author(s):  
Benjamin E. Arenas ◽  
Sébastien Gruet ◽  
Amanda L. Steber ◽  
Barbara M. Giuliano ◽  
Melanie Schnell
Keyword(s):  
Excited States ◽  
Far Infrared ◽  
Infrared Region ◽  
Interstellar Space ◽  
Frequency Range ◽  
Vibrationally Excited ◽  
Data Set ◽  
Millimetre Wave ◽  
Chirped Pulse ◽  
Millimeter Wave Spectroscopy

The astrochemically relevant molecule i-propyl cyanide is studied in the millimetre wave frequency range. The extensive data set for isotopologues and ten vibrationally excited states will support further astronomical searches and identifications, such as in warmer regions of interstellar space.

Vibrationally excited states of HC5N: millimeter-wave spectroscopy and coupled cluster calculations

2005 ◽  
Vol 230 (2) ◽  
pp. 185-195 ◽  
Author(s):  
C. Degli Esposti ◽  
L. Bizzocchi ◽  
P. Botschwina ◽  
K.M.T. Yamada ◽  
G. Winnewisser ◽  
...  
Keyword(s):  
Excited States ◽  
Millimeter Wave ◽  
Coupled Cluster ◽  
Vibrationally Excited ◽  
Millimeter Wave Spectroscopy ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

2019 ◽  
Author(s):  
Matthew M. Brister ◽  
Carlos Crespo-Hernández
Keyword(s):  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Transient Absorption ◽  
Electronic Energy ◽  
Transient Absorption Spectroscopy ◽  
Electronic Relaxation ◽  
Vibrationally Excited ◽  
Excited State Dynamics ◽  
Π State

<p></p><p> Damage to RNA from ultraviolet radiation induce chemical modifications to the nucleobases. Unraveling the excited states involved in these reactions is essential, but investigations aimed at understanding the electronic-energy relaxation pathways of the RNA nucleotide uridine 5’-monophosphate (UMP) have not received enough attention. In this Letter, the excited-state dynamics of UMP is investigated in aqueous solution. Excitation at 267 nm results in a trifurcation event that leads to the simultaneous population of the vibrationally-excited ground state, a longlived <sup>1</sup>n<sub>O</sub>π* state, and a receiver triplet state within 200 fs. The receiver state internally convert to the long-lived <sup>3</sup>ππ* state in an ultrafast time scale. The results elucidate the electronic relaxation pathways and clarify earlier transient absorption experiments performed for uracil derivatives in solution. This mechanistic information is important because long-lived nπ* and ππ* excited states of both singlet and triplet multiplicities are thought to lead to the formation of harmful photoproducts.</p><p></p>

scholarly journals The Microwave Spectrum of 3,4-Dihydro-1,2-Pyran

1985 ◽  
Vol 40 (9) ◽  
pp. 913-919
Author(s):  
Juan Carlos López ◽  
José L. Alonso
Keyword(s):  
Dipole Moment ◽  
Excited States ◽  
Ground State ◽  
Principal Axis ◽  
Microwave Spectrum ◽  
Average Intensity ◽  
Ring Conformation ◽  
Vibrationally Excited ◽  
Rotational Constants ◽  
Displacement Measurements

Abstract The rotational transitions of 3,4-dihydro-1,2-pyran in the ground state and six vibrationally excited states have been assigned. The rotational constants for the ground state (A = 5198.1847(24), B = 4747.8716(24) and C = 2710.9161(24) have been derived by fitting μa, μb and μc-type transitions. The dipole moment was determined from Stark displacement measurements to be 1.400(8) D with its principal axis components |μa| =1.240(2), |μb| = 0.588(10) and |μc| = 0.278(8) D. A model calculation to reproduce the ground state rotational constants indicates that the data are consistent with a twisted ring conformation. The average intensity ratio gives vibrational separations between the ground and excited states of the ring-bending and ring-twisting modes of ~ 178 and ~ 277 cm-1 respectively.

scholarly journals Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs

2013 ◽  
Vol 9 (S297) ◽  
pp. 344-348 ◽  
Author(s):  
R. C. Fortenberry
Keyword(s):  
Excited State ◽  
Excited States ◽  
State Of The Art ◽  
Spectroscopic Constants ◽  
Coupled Cluster ◽  
Electronic Excitations ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Electronically Excited ◽  
Enolate Anion

AbstractThe dipole-bound excited state of the methylene nitrile anion (CH2CN−) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium (ISM), making the existence for the anion possible. This work applies state-of-the-art ab initio methods such as coupled cluster theory to reproduce accurately the electronic excitations for CH2CN− and the similar methylene enolate anion, CH2CHO−. This same approach has been employed to indicate that 19 other anions may possess electronically excited states, five of which are valence in nature. Concurrently, in order to assist in the detection of these anions in the ISM, work has also been directed towards predicting vibrational frequencies and spectroscopic constants for these anions through the use of quartic force fields (QFFs). Theoretical rovibrational work on anions has thus far included studies of CH2CN−, C3H−, and is currently ongoing for similar systems.

LABORATORY CHARACTERIZATION AND ASTROPHYSICAL DETECTION OF VIBRATIONALLY EXCITED STATES OF ETHYL CYANIDE

2013 ◽  
Vol 768 (1) ◽  
pp. 81 ◽  
Author(s):  
A. M. Daly ◽  
C. Bermúdez ◽  
A. López ◽  
B. Tercero ◽  
J. C. Pearson ◽  
...  
Keyword(s):  
Excited States ◽  
Vibrationally Excited ◽  
Laboratory Characterization
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