Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5040360
Keywords
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Funding
- Air Force Office of Scientific Research [FA9550-16-1-0117]
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-07ER15885]
- Arnold O. Beckman postdoctoral fellowship from the Arnold and Mabel Beckman Foundation
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A derivation of fourth-order vibrational perturbation theory (VPT4) based on the Watson Hamiltonian in dimensionless rectilinear normal coordinates is presented. Terms that are linear and cubic in the (n(k) + 1/2), with n(k) being the zeroth-order harmonic oscillator quantum numbers, appear in fourth order and extend the much simpler second-order vibrational perturbation theory model. The rather involved expressions for the fourth-order terms are derived with Rayleigh-Schrodinger perturbation theory, the process of verifying their correctness is described, and a computer code to generate the VPT4 constants from the potential energy surface derivatives is provided. The paper concludes with numerical examples featuring the H2O, Si2C, and cyclic-C3H2 molecules. Published by AIP Publishing.
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