Herein, we predict the first set of covalently bonded triatomic molecular compounds composed exclusively of noble gases. Using a combination of double-hybrid DFT, CCSD …
SP Kuntar, A Ghosh, TK Ghanty - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Closed-shell noble gas (Ng) compounds in the singlet electronic state have been extensively studied in the past two decades after the revolutionary discovery of 1HArF …
A Ghosh, A Maitra, SP Kuntar… - The Journal of Physical …, 2022 - ACS Publications
Recent theoretical prediction and experimental identification of fluorinated noble gas cyanides and isocyanides motivate us to explore a unique novel series of neutral noble gas …
SP Kuntar, A Ghosh, TK Ghanty - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The scarce literature on noble gas (Ng)–phosphorous chemical bonding and our recent theoretical prediction of the FNgP molecule motivate us to explore a unique novel class of …
CC Tsai, ZY Tsai, MY Tseng… - International Journal of …, 2020 - Wiley Online Library
We have developed a new database of structures and bond energies of 59 noble‐gas‐ containing molecules. The structures were calculated by CCSD (T)/aug‐cc‐pVTZ methods …
CC Tsai, YW Lu, WP Hu - Molecules, 2020 - mdpi.com
The fluorine-less noble gas containing anions OBONgO− and OCNNgO− have been studied by correlated electronic structure calculation and density functional theory. The obtained …
Motivated by the discovery of neutral noble gas hydrides, herein, we have explored the possibility of the existence of a novel class of neutral noble gas compounds, HNgBO …
KQ Xiong, AY Li - International Journal of Quantum Chemistry, 2022 - Wiley Online Library
Long bonding is a typical bonding feature in noble gas insertion compounds. It has been shown that in the compounds FNgF and HNgX there exists 3c 4e long bonding. In this …
We have designed a new type of molecule with a noble gas (Ng= Kr and Xe) atom in a six- membered ring. Their structures and stability have been studied by density functional theory …