Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies
MB Gardner, BR Westbrook, RC Fortenberry… - Spectrochimica Acta Part …, 2021 - Elsevier
The CcCR quartic force field (QFF) methodology is capable of computing B 0 and C 0
rotational constants to within 35 MHz (0.14%) of experiment for triatomic and larger …
rotational constants to within 35 MHz (0.14%) of experiment for triatomic and larger …
2018 census of interstellar, circumstellar, extragalactic, protoplanetary disk, and exoplanetary molecules
BA McGuire - The Astrophysical Journal Supplement Series, 2018 - iopscience.iop.org
To date, 204 individual molecular species, comprised of 16 different elements, have been
detected in the interstellar and circumstellar medium by astronomical observations. These …
detected in the interstellar and circumstellar medium by astronomical observations. These …
2021 census of interstellar, circumstellar, extragalactic, protoplanetary disk, and exoplanetary molecules
BA McGuire - The Astrophysical Journal Supplement Series, 2022 - iopscience.iop.org
To date, 241 individual molecular species, composed of 19 different elements, have been
detected in the interstellar and circumstellar medium by astronomical observations. These …
detected in the interstellar and circumstellar medium by astronomical observations. These …
Chemical equilibrium in AGB atmospheres: successes, failures, and prospects for small molecules, clusters, and condensates
Chemical equilibrium has proven extremely useful for predicting the chemical composition of
AGB atmospheres. Here we use a recently developed code and an updated thermochemical …
AGB atmospheres. Here we use a recently developed code and an updated thermochemical …
On the potential of silicon as a building block for life
JJ Petkowski, W Bains, S Seager - Life, 2020 - mdpi.com
Despite more than one hundred years of work on organosilicon chemistry, the basis for the
plausibility of silicon-based life has never been systematically addressed nor objectively …
plausibility of silicon-based life has never been systematically addressed nor objectively …
The performance of hybrid and F12/F12c explicitly correlated coupled cluster methods for use in anharmonic vibrational frequency computations
AG Watrous, BR Westbrook… - International Journal of …, 2023 - Wiley Online Library
A hybrid quartic force field approach produces the same accuracies as non‐hybrid methods
but for less than one quarter of the computational time. This method utilizes explicitly …
but for less than one quarter of the computational time. This method utilizes explicitly …
Quantum astrochemical spectroscopy
RC Fortenberry - International Journal of Quantum Chemistry, 2017 - Wiley Online Library
In this review, the origins of astrochemistry and the initial applications of quantum chemistry
to the discovery of new molecules in space are discussed. Furthermore, more recent …
to the discovery of new molecules in space are discussed. Furthermore, more recent …
Reaction dynamics of C(3P) + Si2(X ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1)
X Li, Z Qin, G Chen, L Liu - Monthly Notices of the Royal …, 2023 - academic.oup.com
The dynamics of C (3P)+ Si2 (X)→ Si (3P)+ SiC (X 3Π) on its ground state Si2C (X 1A1) are
of great significance in carbon-rich interstellar chemistry. Using the combined-hyperbolic …
of great significance in carbon-rich interstellar chemistry. Using the combined-hyperbolic …
The millimeter IRAM-30 m line survey toward IK Tauri
Aims. We aim to investigate the physical and chemical properties of the molecular envelope
of the oxygen-rich AGB star IK Tau. Methods. We carried out a millimeter wavelength line …
of the oxygen-rich AGB star IK Tau. Methods. We carried out a millimeter wavelength line …