Phosphaethyne (HCP) has been detected in circumstellar envelopes; its spectroscopic line list is helpful for modeling the relevant atmospheric opacity. We present the first comprehensive line list for HCP(XΣ) using robust first-principles methods. The analytical potential energy surface and dipole moment surface were constructed based on 26478 points from coupled-cluster calculations, along with the considerations of core-valence electron correlation and scalar relativistic effects.
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June 2024
The PNO molecule is an important species found in the interstellar medium, and its spectroscopic information is helpful for its detection. We present the first line list of PNO (XΣ) using robust first-principles methods. The analytical potential energy surface and the dipole moment surface were constructed based on 11 942 points.
View Article and Find Full Text PDFA global potential energy surface (PES) for the electronic ground state of PH(XB) is reported based on accurate energy points and analytically modeled using the combined-hyperbolic-inverse-power-representation (CHIPR) method. A total of 12 339 energy points are calculated by the multireference configuration interaction method with the Davidson correction and extrapolated to the complete basis set limit using the aug-cc-pV(T + d)Z and aug-cc-pV(Q + d)Z basis sets. A switching function is constructed to model the transition between P(D) and P(S) to ensure the reliable behaviors at dissociation limits.
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