scholarly journals A room temperature CO2 line list with ab initio computed intensities

2016 ◽  
Vol 177 ◽  
pp. 31-42 ◽  
Author(s):  
Emil Zak ◽  
Jonathan Tennyson ◽  
Oleg L. Polyansky ◽  
Lorenzo Lodi ◽  
Nikolay F. Zobov ◽  
...  
Keyword(s):  
Ab Initio ◽  
Room Temperature ◽  
Line List

scholarly journals An ab initio variationally computed room-temperature line list for 32S16O3

2013 ◽  
Vol 15 (25) ◽  
pp. 10118 ◽  
Author(s):  
Daniel S. Underwood ◽  
Jonathan Tennyson ◽  
Sergei N. Yurchenko
Keyword(s):  
Ab Initio ◽  
Room Temperature ◽  
Line List ◽  
Temperature Line

Structural stabilities and transformations in cationized asparagine at finite temperatures: An ab initio molecular dynamics study

2014 ◽  
Vol 13 (04) ◽  
pp. 1450024
Author(s):  
Shoutian Sun ◽  
Jianwen Liu ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Transformation ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Ab Initio Molecular Dynamics ◽  
And Shifts ◽  
Torsional Angles

The cationic complexes of Asparagine (Asn), M +( Asn ), with M + = Li +, Na +, K +, Cs +, and H +, are models for studying the interaction between cations and Asn. Ab initio molecular dynamics (AIMD) method is employed to simulate their behavior at finite temperatures. Structural transformation between conformers is observed, which becomes progressively easier as the cation varies from Li +, to Na +, K +, Cs +, and H +. The fluctuation of the M +– N and M +– O distances and rotation of torsional angles are significant even at room temperature for K +, Cs + and H +. Vibrational profiles based on AIMD trajectories provide insights into the broadening and shifts in relative intensities observed in the vibrational spectra measured by infrared multi-photon dissociation (IRMPD) experiments.

scholarly journals A computed room temperature line list for phosphine

2013 ◽  
Vol 288 ◽  
pp. 28-37 ◽  
Author(s):  
Clara Sousa-Silva ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
Room Temperature ◽  
Line List ◽  
Temperature Line

scholarly journals Opacity Data for HCN and HNC from a New Ab Initio Line List

2002 ◽  
Vol 578 (1) ◽  
pp. 657-663 ◽  
Author(s):  
Gregory J. Harris ◽  
Oleg L. Polyansky ◽  
Jonathan Tennyson
Keyword(s):  
Ab Initio ◽  
Line List

Tailored defect-induced sharp excitonic emission from microcrystalline CuI and its ab initio validation

2014 ◽  
Vol 2 (32) ◽  
pp. 6592-6600 ◽  
Author(s):  
Swati Das ◽  
Subhajit Saha ◽  
Dipayan Sen ◽  
Uttam Kumar Ghorai ◽  
Kalyan Kumar Chattopadhyay
Keyword(s):  
Thin Films ◽  
Ab Initio ◽  
Chemical Reaction ◽  
Room Temperature ◽  
Iodine Concentration ◽  
Excitonic Emission ◽  
Wet Chemical

Iodine concentration modulated free excitonic emission of CuI thin films developed by wet chemical reaction at room temperature.

scholarly journals A variationally computed room temperature line list for AsH3

2019 ◽  
Vol 21 (6) ◽  
pp. 3264-3277 ◽  
Author(s):  
Phillip A. Coles ◽  
Sergei N. Yurchenko ◽  
Richard P. Kovacich ◽  
James Hobby ◽  
Jonathan Tennyson
Keyword(s):  
Room Temperature ◽  
Energy Levels ◽  
Vibration Energy ◽  
Line List ◽  
Temperature Line

Calculations are reported on the rotation–vibration energy levels of the arsine molecule with associated transition intensities.

scholarly journals ExoMol line list – XXXIV. A rovibrational line list for phosphinidene (PH) in its $X\, {}^3\Sigma ^-$ and $a\, {}^1\Delta$ electronic states

2019 ◽  
Vol 488 (2) ◽  
pp. 2332-2342 ◽  
Author(s):  
Jonathan Langleben ◽  
Jonathan Tennyson ◽  
Sergei N Yurchenko ◽  
Peter Bernath
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Stellar Atmospheres ◽  
Spin Splitting ◽  
Mean Square ◽  
Data Bases ◽  
Line List ◽  
Line Intensities ◽  
Experimental Transition ◽  
Correction Terms

ABSTRACT A rovibronic line list for the ground (X 3Σ−) and first excited (a 1Δ) states of phosphinidene, 31PH, is computed. The line list is designed for studies of exoplanetary and cool stellar atmospheres with temperatures up to 4000 K. A combination of empirical and ab initio data is used to produce the line list: potential energy curves (PECs) are fitted using experimental transition frequencies; these transitions are reproduced with a root mean square error of 0.01 cm−1. The nuclear Schrödinger equation is solved using these PECs plus Born–Oppenheimer and spin splitting correction terms. Line intensities and Einstein   A coefficients are computed using ab initio dipole moment curves for X–X and a–a transitions. The resulting LaTY line list, which contains 65 055 transitions for 2528 rovibronic states up to 24 500 cm −1 and J = 80, is used to simulate spectra in emission and absorption for a range of temperatures. The line list is made available in electronic form at the CDS and ExoMol data bases.

Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations

2011 ◽  
Vol 134 (4) ◽  
pp. 044535 ◽  
Author(s):  
Bhaswati Bhattacharya ◽  
Barnali Jana ◽  
Debosreeta Bose ◽  
Nitin Chattopadhyay
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature

scholarly journals Room temperature line lists for CO2 symmetric isotopologues with ab initio computed intensities

2017 ◽  
Vol 189 ◽  
pp. 267-280 ◽  
Author(s):  
Emil J. Zak ◽  
Jonathan Tennyson ◽  
Oleg L. Polyansky ◽  
Lorenzo Lodi ◽  
Nikolay F. Zobov ◽  
...  
Keyword(s):  
Ab Initio ◽  
Room Temperature ◽  
Temperature Line
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