Anharmonic Frequencies and Spectroscopic Constants of OAlOH and AlOH: Strong Bonding but Unhindered Motion

2020 ◽  
Vol 124 (42) ◽  
pp. 8834-8841 ◽  
Author(s):  
Ryan C. Fortenberry ◽  
Tarek Trabelsi ◽  
Joseph S. Francisco
Keyword(s):  
Spectroscopic Constants ◽  
Anharmonic Frequencies

Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models

2021 ◽  
Author(s):  
Silvan Käser ◽  
Eric D. Boittier ◽  
Meenu Upadhyay ◽  
Markus Meuwly
Keyword(s):  
Machine Learning ◽  
Transfer Learning ◽  
Learning Models ◽  
Anharmonic Frequencies ◽  
Machine Learning Models

Spectroscopic constants and transition properties of the SnH molecule: An all-electron MRCI calculation

2021 ◽  
pp. 107593
Author(s):  
Lidan Xiao ◽  
Yong Liu ◽  
Rui Liu ◽  
Zhiyu Xiao ◽  
Bing Yan
Keyword(s):  
Spectroscopic Constants

scholarly journals Preparation and the Microwave and Infrared Spectra of Vinyl Ketene

1979 ◽  
Vol 34 (11) ◽  
pp. 1269-1274 ◽  
Author(s):  
Erik Bjarnov
Keyword(s):  
Dipole Moment ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Room Temperature ◽  
Normal Modes ◽  
Spectroscopic Constants ◽  
Electrical Dipole ◽  
Electrical Dipole Moment ◽  
Vacuum Pyrolysis ◽  
Modes Of Vibration

Vinyl ketene (1,3-butadiene-1-one) has been synthesized by vacuum pyrolysis of 3-butenoic 2-butenoic anhydride. The microwave and infrared spectra of vinyl ketene in the gas phase at room temperature have been studied. The trans-rotamer has been identified, and the spectroscopic constants were found to be Ã= 39571(48) MHz, B̃ = 2392.9252(28) MHz, C̃ = 2256.0089(28) MHz, ⊿j = 0.414(31) kHz, and ⊿JK = - 34.694(92) kHz. The electrical dipole moment was found to be 0.987(23) D with μa = 0.865(14) D and μb = 0.475(41) D. A tentative assignment has been made for 17 of the 21 normal modes of vibration

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.

New measurements and global analysis of rotational spectra of Cl-, Br-, and I-benzene: Spectroscopic constants and electric dipole moments

2007 ◽  
Vol 246 (2) ◽  
pp. 228-232 ◽  
Author(s):  
Orest Dorosh ◽  
Ewa Białkowska-Jaworska ◽  
Zbigniew Kisiel ◽  
Lech Pszczółkowski
Keyword(s):  
Electric Dipole ◽  
Dipole Moments ◽  
Global Analysis ◽  
Spectroscopic Constants ◽  
Electric Dipole Moments ◽  
Rotational Spectra

DFT anharmonic force field, and spectroscopic constants for phosphaethene, CH2PH

2017 ◽  
Vol 16 (3) ◽  
pp. 207-216 ◽  
Author(s):  
Wei-Xiu Pang ◽  
Hong-Ye Wu ◽  
Jian-Jun Zhao ◽  
Yi Lu ◽  
Yun-Bin Sun
Keyword(s):  
Force Field ◽  
Spectroscopic Constants ◽  
Anharmonic Force

Potential energy curves, spectroscopic constants, and vibrational energy levels of CS+(X2Σ+/A2Π)

2019 ◽  
Vol 118 (2) ◽  
pp. e1597199
Author(s):  
Lulu Zhang ◽  
Daguang Yue ◽  
Juan Zhao ◽  
Yuzhi Song ◽  
Qingtian Meng
Keyword(s):  
Potential Energy ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Potential Energy Curves ◽  
Spectroscopic Constants ◽  
Vibrational Energy Levels
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