scholarly journals An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation

2017 ◽  
Vol 146 (19) ◽  
pp. 194108 ◽  
Author(s):  
Tonatiuh Rangel ◽  
Samia M. Hamed ◽  
Fabien Bruneval ◽  
Jeffrey B. Neaton
Keyword(s):  
Ab Initio ◽  
Organic Molecules ◽  
Equation Approach ◽  
Excitation Energies

scholarly journals Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

2018 ◽  
Vol 4 (9) ◽  
pp. 1126-1133 ◽  
Author(s):  
Masato Sumita ◽  
Xiufeng Yang ◽  
Shinsuke Ishihara ◽  
Ryo Tamura ◽  
Koji Tsuda
Keyword(s):  
Artificial Intelligence ◽  
Organic Molecules ◽  
Excitation Energies

scholarly journals Formation of complex organic molecules in ice mantles: An ab initio molecular dynamics study

2019 ◽  
Vol 629 ◽  
pp. A28 ◽  
Author(s):  
Natalia Inostroza ◽  
Diego Mardones ◽  
Jose Cernicharo ◽  
Hans Zinnecker ◽  
Jixing Ge ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Organic Molecules ◽  
Closed Shell ◽  
Ab Initio Molecular Dynamics ◽  
Young Stellar Objects ◽  
Stellar Objects ◽  
Detailed Simulation ◽  
Dust Grain ◽  
Complex Organic

We present a detailed simulation of a dust grain covered by a decamer of (CH3OH)10-ice-mantle, bombarded by an OH− closed-shell molecule with kinetic energies from 10–22 eV. The chemical pathways are studied through Born-Oppenheimer (ab initio) molecular dynamics. The simulations show that methanol ice-mantles can be a key generator of complex organic molecules (COMs). We report the formation of COMs such as methylene glycol (CH2(OH)2) and the OCH2OH radical, which have not been detected yet in the interstellar medium (ISM). We discuss the chemical formation of new species through the reaction of CH3OH with the hydroxyl projectile. The dependence of the outcome on the kinetic energy of the projectile and the implications for the observation and detection of these molecules might explain why the methoxy radical (CH3  ⋅ ) has been observed in a wider range of astrophysical environments than the hydroxymethyl (CH2OH ⋅) isomer. Because of the projectile kinetic energies required for these reactions to occur, we suggest that these processes are likely relevant in the production of COMs in photodissociation and shock regions produced by high-velocity jets and outflows from young stellar objects.

scholarly journals All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

2020 ◽  
Vol 152 (4) ◽  
pp. 044105 ◽  
Author(s):  
Chi Liu ◽  
Jan Kloppenburg ◽  
Yi Yao ◽  
Xinguo Ren ◽  
Heiko Appel ◽  
...  
Keyword(s):  
Ab Initio ◽  
Equation Approach

Equilibrium 2H/1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations

2009 ◽  
Vol 73 (23) ◽  
pp. 7060-7075 ◽  
Author(s):  
Ying Wang ◽  
Alex L. Sessions ◽  
Robert J. Nielsen ◽  
William A. Goddard
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organic Molecules ◽  
Experimental Calibration
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