Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB
IR Ariyarathna - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Several low-lying electronic states of TaB and WB molecules were studied using ab initio
multireference configuration interaction (MRCI), Davidson corrected MRCI (MRCI+ Q), and …
multireference configuration interaction (MRCI), Davidson corrected MRCI (MRCI+ Q), and …
Observation of Continuum State Dissociation Enables the Determination of N2 Bond Dissociation Energy to Spectroscopic Accuracy
L Lu, P Jiang, H Gao - The Journal of Physical Chemistry Letters, 2023 - ACS Publications
Nitrogen (N) is one of the most fundamental elements of life. Precise determination of the
bond dissociation energy (BDE) of the corresponding homonuclear diatomic molecule N2 is …
bond dissociation energy (BDE) of the corresponding homonuclear diatomic molecule N2 is …
10-Valence-Electron C≡O and the 14-VE C≡Pt: Two Triple-Bonded Isoelectronic Families Differing by a dδ4 Ring
M Atsumi, P Pyykkö - Inorganic Chemistry, 2023 - ACS Publications
10-VE A≡ A′ Diatomics, such as N≡ N, C≡ O, etc., have a strong σ2π4 triple bond plus a
lone pair at each end. In our studies on 14-VE A≡ B systems, such as C≡ Pt, we find a …
lone pair at each end. In our studies on 14-VE A≡ B systems, such as C≡ Pt, we find a …
Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and …
C Demetriou, CE Tzeliou, A Androutsopoulos, D Tzeli - Molecules, 2023 - mdpi.com
Boron presents an important role in chemistry, biology, and materials science. Diatomic
transition-metal borides (MBs) are the building blocks of many complexes and materials …
transition-metal borides (MBs) are the building blocks of many complexes and materials …
[HTML][HTML] Bond dissociation energy of FeCr+ determined through threshold photodissociation in a cryogenic ion trap
SJP Marlton, C Liu, EJ Bieske - The Journal of Chemical Physics, 2024 - pubs.aip.org
The bond dissociation energy of FeCr+ is measured using resonance enhanced
photodissociation spectroscopy in a cryogenic ion trap. The onset for FeCr+→ Fe+ Cr+ …
photodissociation spectroscopy in a cryogenic ion trap. The onset for FeCr+→ Fe+ Cr+ …
High-Resolution Photoelectron Spectroscopy of the Ground and First Excited Electronic States of MgXe+
C Kreis, JR Schmitz, F Merkt - The Journal of Physical Chemistry …, 2024 - ACS Publications
We report on the characterization of the X+ 2Σ+ ground and the A+ 2ΠΩ (Ω= 1/2, 3/2) and B+
2Σ+ electronically excited states of MgXe+. Rotationally cold MgXe in the a 3Π0 (v ″= 0) …
2Σ+ electronically excited states of MgXe+. Rotationally cold MgXe in the a 3Π0 (v ″= 0) …