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 …
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 …
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 …
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 …
[HTML][HTML] Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results
A derivation of fourth-order vibrational perturbation theory (VPT4) based on the Watson
Hamiltonian in dimensionless rectilinear normal coordinates is presented. Terms that are …
Hamiltonian in dimensionless rectilinear normal coordinates is presented. Terms that are …
Nucleation of small silicon carbide dust clusters in AGB stars
D Gobrecht, S Cristallo, L Piersanti… - The Astrophysical …, 2017 - iopscience.iop.org
Silicon carbide (SiC) grains are a major dust component in carbon-rich asymptotic giant
branch stars. However, the formation pathways of these grains are not fully understood. We …
branch stars. However, the formation pathways of these grains are not fully understood. We …
[HTML][HTML] Excited state quantum phase transitions in the bending spectra of molecules
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model
to encompass all possible interactions up to four-body operators. We apply this Hamiltonian …
to encompass all possible interactions up to four-body operators. We apply this Hamiltonian …
[HTML][HTML] Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory
We present a perturbative method for ab initio calculations of rotational and rovibrational
effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a …
effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a …
Building blocks of dust: A coordinated laboratory and astronomical study of the archtype AGB carbon star IRC+ 10216
This article provides an overview of recent astronomical studies and a closely coordinated
laboratory program devoted to the study of the physics and chemistry of carbon-rich …
laboratory program devoted to the study of the physics and chemistry of carbon-rich …