[HTML][HTML] First-principles investigations of tricarbon: From the isolated C3 molecule to a novel ultra-hard anisotropic solid
The purpose of this paper is to predict the existence of novel 3D covalent ultra-hard carbon
allotropes in view of synthesizing them eventually. Stability and spectroscopic characteristics …
allotropes in view of synthesizing them eventually. Stability and spectroscopic characteristics …
Electronic properties and vibrationally averaged structures of X [combining tilde] 2 Σ+ MgOH: a computational molecular spectroscopy study
T Hirano, U Nagashima, M Baba - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
For 2Σ+ MgOH, we have calculated the 3D potential energy surface (PES) at the MR-SDCI+
Q/[cc-pCV5Z (Mg), aug-cc-pV5Z (O), cc-pV5Z (H)] level and derived the vibrational …
Q/[cc-pCV5Z (Mg), aug-cc-pV5Z (O), cc-pV5Z (H)] level and derived the vibrational …
The well-established relation r0> re holds always?
T Hirano, U Nagashima, M Baba - Journal of Molecular Structure, 2021 - Elsevier
The relation r 0> re is a well established wisdom in molecular spectroscopy. However, when
we compare re with the r 0, eff, derived from the experimentally determined rotational …
we compare re with the r 0, eff, derived from the experimentally determined rotational …
[BUCH][B] Equilibrium Structure of Free Molecules: Theory, Experiment, and Data Analysis
N Vogt, J Demaison - 2023 - books.google.com
The properties of chemical, pharmaceutical, and biological compounds depend mainly on
their molecular structure, whose determination is of fundamental interest. This book …
their molecular structure, whose determination is of fundamental interest. This book …
Vibrationally unusual behaviors predicted for [XeHXe]+: A computational molecular spectroscopy study
T Hirano, U Nagashima, M Baba - Journal of Molecular Structure, 2024 - Elsevier
To obtain more evidence for our assertion that the ro-vibrationally averaged structure of a
linear molecule is to be observed as being “bent,” we here chose a linear molecule X˜ Σ g+ 1 …
linear molecule is to be observed as being “bent,” we here chose a linear molecule X˜ Σ g+ 1 …
Database with Equilibrium Structures of Free Molecules
N Vogt, J Demaison - Equilibrium Structure of Free Molecules: Theory …, 2023 - Springer
Equilibrium structures of free molecules determined by experimental methods and published
after 2017 are systematized. The presentation of structural datasets is similar to that in the …
after 2017 are systematized. The presentation of structural datasets is similar to that in the …
K-type doubling in the rotational spectrum of CH3+–He: A group theoretical explanation
KMT Yamada, O Asvany, S Schlemmer - Journal of Molecular Spectroscopy, 2022 - Elsevier
In a previous paper, we reported the pure rotational spectrum of the CH 3+–He ion observed
in a 22-pole ion trap by IR-MW double resonance spectroscopy [Töpfer et al.(2018)]. In that …
in a 22-pole ion trap by IR-MW double resonance spectroscopy [Töpfer et al.(2018)]. In that …
High-resolution laser spectroscopy of the Ã1Πu–X̃1Σg+ transition of 13C12C12C and 12C13C12C
Q Zhang, J Gu, KD Doney, H Linnartz, Y Chen… - Journal of Molecular …, 2021 - Elsevier
We present a laser spectroscopic study of the A ̃ 1 Π u–X ̃ 1 Σ g+ transition of 13 C mono-
substituted C 3 in the 378–406 nm region. The 13 C 12 C 12 C and 12 C 13 C 12 C …
substituted C 3 in the 378–406 nm region. The 13 C 12 C 12 C and 12 C 13 C 12 C …
Equilibrium Structure of Free Molecules
N Vogt, J Demaison - Springer
A considerable amount of work in chemistry has been devoted to the determination and
explanation of molecular structures and its resulting application to the dynamics of …
explanation of molecular structures and its resulting application to the dynamics of …
Tricarbon: two novel ultra-hard metallic carbon allotropes from first-principle calculations
Based on crystal chemistry considerations and quantum density functional theory ground
state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed …
state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed …