scholarly journals Low‐Energy Electronic Excitations of N‐Substituted Heteroacene Molecules: Matrix Isolation Spectroscopy in Concert with Quantum‐Chemical Calculations

2019 ◽  
Vol 25 (66) ◽  
pp. 15147-15154 ◽  
Author(s):  
Jean Thusek ◽  
Marvin Hoffmann ◽  
Olaf Hübner ◽  
Olena Tverskoy ◽  
Uwe H. F. Bunz ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Low Energy ◽  
Electronic Excitations ◽  
Matrix Isolation Spectroscopy

Low-energy excited states of divanadium: a matrix isolation and MRCI study

2016 ◽  
Vol 18 (21) ◽  
pp. 14667-14677 ◽  
Author(s):  
Olaf Hübner ◽  
Hans-Jörg Himmel
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Configuration Interaction ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Electronic States ◽  
Low Energy ◽  
Excited Electronic States ◽  
Complete Active Space ◽  
Self Consistent

The ground and excited electronic states of the vanadium dimer (V2) have been studied using Ne matrix isolation experiments and quantum chemical calculations (multireference configuration interaction based on complete active space self-consistent orbitals).

ChemInform Abstract: Investigation of Gold Fluorides and Nobel Gas Complexes by Matrix-Isolation Spectroscopy and Quantum-Chemical Calculations.

ChemInform ◽  
2012 ◽  
Vol 43 (52) ◽  
pp. no-no
Author(s):  
Xuefeng Wang ◽  
Lester Andrews ◽  
Knut Willmann ◽  
Felix Brosi ◽  
Sebastian Riedel
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Matrix Isolation Spectroscopy

scholarly journals A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides

2016 ◽  
Vol 45 (12) ◽  
pp. 5038-5044 ◽  
Author(s):  
Felix Brosi ◽  
Tobias Schlöder ◽  
Alexei Schmidt ◽  
Helmut Beckers ◽  
Sebastian Riedel
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation

Molecular manganese fluorides were studied in solid neon, argon and fluorine using IR spectroscopy and quantum-chemical calculations at DFT and CCSD(T) levels.

scholarly journals Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

RSC Advances ◽  
2015 ◽  
Vol 5 (45) ◽  
pp. 35783-35791 ◽  
Author(s):  
Knut Willmann ◽  
Thomas Vent-Schmidt ◽  
Markku Räsänen ◽  
Sebastian Riedel ◽  
Leonid Khriachtchev
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computational Study ◽  
Matrix Isolation

The HKrCCH⋯HCCH complex is identified in a Kr matrix with the H–Kr stretching bands at 1316.5 and 1305 cm−1. The assignment is fully supported by extensive quantum chemical calculations.

scholarly journals Identification of the early intermediates formed in ozonolysis of cis-2-butene and limonene: a theoretical and matrix isolation study

RSC Advances ◽  
2019 ◽  
Vol 9 (35) ◽  
pp. 20100-20106
Author(s):  
Shan-shan Li ◽  
Xiao-yang Yang ◽  
Yi-sheng Xu ◽  
Lei Jiang
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Isolation Technique ◽  
The Matrix

This study combined quantum chemical calculations and the matrix isolation technique to identify the formation of primary intermediates from the ozonolysis of cis-2-butene and limonene.

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