A simplistic computational procedure for tunneling splittings caused by proton transfer

• Published in: Structural chemistry Vol. 33; no. 2; pp. 351 - 362
• Main Author: Tikhonov, Denis S.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.04.2022; Springer; Springer Nature B.V
• Subjects: Ammonia; Amplitudes; Analysis; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Dimers; Force and energy; Formic acid; Organic acids; Original Research; Physical Chemistry; Potential energy; Protons; Schrodinger equation; Theoretical and Computational Chemistry; Vibrations; Tunneling; Large amplitude motions; Quantum chemistry

In this manuscript, we present an approach for computing tunneling splittings for large amplitude motions. The core of the approach is a solution of an effective one-dimensional Schrödinger equation with an effective mass and an effective potential energy surface composed of electronic and harmonic...