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Ab Initio Potential Energy Surface and Vibration-Rotation Energy Levels of Aluminum Monohydroxide.

ABSTRACT: The potential energy surface and vibration-rotation energy levels of aluminum monohydroxide in the X̃ ¹A' electronic state have been determined from ab initio calculations. The equilibrium configuration of the AlOH molecule was found to be bent, although with a wide AlOH angle of 163° and a small barrier to linearity of just 4 cm^-1. The AlOH molecule was definitely confirmed to be quasilinear. The predicted spectroscopic constants of the AlOH, AlOD, ²⁶AlOH, and Al¹⁸OH isotopologues can be useful in a future analysis of high-resolution vibration-rotation spectra of these species.

SUBMITTER: Koput J

PROVIDER: S-EPMC10591505 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Ab Initio Potential Energy Surface and Vibration-Rotation Energy Levels of Aluminum Monohydroxide.

Koput Jacek J

The journal of physical chemistry. A 20231004 41

The potential energy surface and vibration-rotation energy levels of aluminum monohydroxide in the X̃ 1A' electronic state have been determined from ab initio calculations. The equilibrium configuration of the AlOH molecule was found to be bent, although with a wide AlOH angle of 163° and a small barrier to linearity of just 4 cm-1. The AlOH molecule was definitely confirmed to be quasilinear. The predicted spectroscopic constants of the AlOH, AlOD, 26AlOH ...[more]

PMID: 37793006

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