Quasistructural molecules
The concept of quasistructural molecules is introduced. For quasistructural molecules (a) the
notion of a static equilibrium structure, corresponding to a minimum on the potential energy …
notion of a static equilibrium structure, corresponding to a minimum on the potential energy …
Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations
M Tschöpe, G Rauhut - The Journal of Chemical Physics, 2022 - pubs.aip.org
Rotational and rovibrational spectra are a key in astrophysical studies, atmospheric science,
pollution monitoring, and other fields of active research. The ab initio calculation of such …
pollution monitoring, and other fields of active research. The ab initio calculation of such …
A theoretical study of propynal under interstellar conditions and beyond, covering low-frequency infrared spectra, spectroscopic constants, and hot bands
M Tschöpe, G Rauhut - Monthly Notices of the Royal …, 2023 - academic.oup.com
From an astrochemical point of view, propynal is a complex organic molecule. Moreover, it is
a potential candidate for the formation of prebiotic propanal and propenal. Therefore, this …
a potential candidate for the formation of prebiotic propanal and propenal. Therefore, this …
The ionization energy of the vinyl radical: a Mexican standoff with a happy ending
The Active Thermochemical Tables (ATcT) yield 8.477±0.007 eV as the ionization energy of
the vinyl radical, which agrees with wave function theory results. The photoionization …
the vinyl radical, which agrees with wave function theory results. The photoionization …
Thioformyl cyanide, HC (S) CN, revisited: Accurate rovibrational simulations for a molecule observed in interstellar clouds
S Das, M Tschöpe, G Rauhut - Molecular Physics, 2024 - Taylor & Francis
Thioformyl cyanide, HC (S) CN, and its deuterated isotopologue have been studied by high-
level ab initio methods. Based on multidimensional potential energy surfaces including up to …
level ab initio methods. Based on multidimensional potential energy surfaces including up to …
Spectroscopic Characterization of Diazophosphane—A Candidate for Astrophysical Observations
M Tschöpe, G Rauhut - The Astrophysical Journal, 2023 - iopscience.iop.org
Quite recently, diazophosphane, HP− N≡ N, was synthesized for the first time. This was
accomplished by a reaction of PH 3 with N 2 under UV irradiation at 193 nm. As these two …
accomplished by a reaction of PH 3 with N 2 under UV irradiation at 193 nm. As these two …
Vibrational tunneling spectra of molecules with asymmetric wells: a combined vibrational configuration interaction and instanton approach
A combined approach that uses the vibrational configuration interaction (VCI) and
semiclassical instanton theory was developed to study vibrational tunneling spectra of …
semiclassical instanton theory was developed to study vibrational tunneling spectra of …
An ab initio study of the photodissociation of the vinyl radical
A Bouallagui, A Zanchet, L Bañares… - Physical Chemistry …, 2022 - pubs.rsc.org
Photodissociation of the vinyl radical through pathways CH2CH→ CH2C+ H, CH2CH→
CHCH+ H, and CH2CH→ CH2+ CH is investigated by means of high-level ab initio …
CHCH+ H, and CH2CH→ CH2+ CH is investigated by means of high-level ab initio …
A variational calculation of vibrational levels of vinyl radical
We report the vibrational energy levels of vinyl radical (VR) that are computed with a
Lanczos eigensolver and a contracted basis. Many of the levels of the two previous VR …
Lanczos eigensolver and a contracted basis. Many of the levels of the two previous VR …
Tunneling splittings using modified WKB method in Cartesian coordinates: The test case of vinyl radical
Modified WKB theory for calculating tunneling splittings in symmetric multi-well systems in
full dimensionality is re-derived using Cartesian coordinates. It is explicitly shown that the …
full dimensionality is re-derived using Cartesian coordinates. It is explicitly shown that the …