Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

39Citations
Citations of this article
2Readers
Mendeley users who have this article in their library.
Get full text

Abstract

The equilibrium geometry, harmonic vibrational frequencies, and infrared intensities of the intramolecularly hydrogen-bonded malonaldehyde molecule are shifted abruptly by the effects of electron correlation. The present ab initio study employed second-order perturbation theory in conjunction with a 6-31G{black star}{black star}basis set of contracted Gaussian functions. Comparison with the two experimental infrared assignments of Smith, Wilson and Duerst is made. © 1986.

Cite

CITATION STYLE

APA

Binkley, J. S., Frisch, M. J., & Schaefer, H. F. (1986). Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study. Chemical Physics Letters, 126(1), 1–6. https://doi.org/10.1016/0009-2614(86)85106-5

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free