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Theoretical investigation of the AΠ-XΣ, BΣ-XΣ, CΣ-XΣ, and EΠ-XΣ transitions of the CO molecule.
Phys Chem Chem Phys
January 2025
Physics Department, Khalifa University, Abu-Dhabi, United Arab Emirates.
The spectrum of carbon monoxide is important for astrophysical media, such as planetary atmospheres, interstellar space, exoplanetary and stellar atmospheres; it also important in plasma physics, laser physics and combustion. Interpreting its spectral signature requires a deep and thorough understanding of its absorption and emission properties. A new accurate spectroscopic model for the ground and electronically-excited states of the CO molecule computed at the aug-cc-pV5Z CASSCF/MRCI+Q level is reported.
View Article and Find Full Text PDFFT-spectroscopy of the CO rare isotopologue and deperturbation analysis of the AΠ(v = 3) level.
Spectrochim Acta A Mol Biomol Spectrosc
May 2024
Materials Spectroscopy Laboratory, Institute of Physics, University of Rzeszów, Pigonia 1 Street, 35-310 Rzeszów, Poland.
Research on CO was carried out using two complementary Fourier-transform methods: (1) vacuum-ultraviolet absorption spectroscopy, with an accuracy ca. 0.03 cm on the DESIRS beamline (SOLEIL synchrotron) and (2) visible emission spectroscopy with an accuracy of about 0.
View Article and Find Full Text PDFPotential Energy Curves of the Low-Lying Five Σ and Π States of a CH Molecule Based on the Free Complement - Local Schrödinger Equation Theory and the Chemical Formula Theory.
J Chem Theory Comput
October 2023
Quantum Chemistry Research Institute, Kyoto Technoscience Center 16, 14 Yoshida Kawaramachi, Sakyo-ku, Kyoto 606-8305, Japan.
The potential energy curves (PECs) of the low-lying five Σ and Π states (XΣ, CΣ, 3Σ, AΠ, and DΠ states) of a CH molecule, an important interstellar molecule, were calculated by the free complement (FC) - local Schrödinger equation (LSE) theory with the direct local sampling scheme. The FC wave functions were constructed based on the chemical formula theory (CFT), whose local characters correspond to the covalent dissociations: C(P°(sp))) + H(S) of the XΣ and AΠ states and the ionic dissociations: C(D(sp)) + H of the CΣ and DΠ states. All the calculated PECs were obtained with satisfying the chemical accuracy, i.
View Article and Find Full Text PDFNonadiabatic wave packet dynamics and predissociation resonances in sodium hydride.
Phys Chem Chem Phys
March 2023
Division of Scientific Computing, Department of Information Technology, Box 337, SE-751 05, Uppsala, Sweden.
Vibrational wave packet dynamics provides an opportunity to explore the energy landscape and the population transfer between nonadiabatically coupled excited electronic states. Here the coupled nonadiabatic dynamics of the CΣ and DΣ states of sodium hydride (NaH) in the gas phase in the adiabatic picture is studied, using a sequence of ultra-fast laser pulses in the femtosecond region. Emergence of different population dynamics and dissociation probabilities is shown by carefully choosing the pulse wavelength, duration and time-shift between the pulses, exciting the molecule from the ground XΣ state the immediate AΣ state.
View Article and Find Full Text PDFAn study of the rovibronic spectrum of sulphur monoxide (SO): diabatic adiabatic representation.
Phys Chem Chem Phys
October 2022
Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, UK.
We present an study of the rovibronic spectra of sulphur monoxide (SO) using internally contracted multireference configuration interaction (ic-MRCI) method and aug-cc-pV5Z basis sets. It covers 13 electronic states XΣ, aΔ, bΣ, cΣ, A''Σ, A'Δ, AΠ, BΣ, CΠ, dΠ, eΠ, C'Π, and (3)Π ranging up to 66 800 cm. The spectroscopic model includes 13 potential energy curves, 23 dipole and transition dipole moment curves, 23 spin-orbit curves, and 14 electronic angular momentum curves.
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