Abstract

In this study <i>ab initio</i> MO calculations were used to calculate the relative energies of various types of C-O rotational isomers in acetic anhydride. MO calculations were also used to predict the IR intensity ratio for the in-phase and out-of-phase carbonyl stretch bands in acetic anhydride. A linear relationship was developed between the intensity ratio and the square of the tangent of the C-O dihedral angles. This relationship was used to show that crystalline stearic anhydride has a planar skeleton and steaic anhydride in the liquid state has a C-O dihedral angle of about 32°.

Heavy-atom effect on second hyperpolarizabilities of thiophene homologues investigated by a femtosecond optical-Kerr-effect experiment and ab initio molecular orbital calculation

Kenji Kamada, Minoru Ueda, Toru Sakaguchi, Koji Ohta, and Toshio Fukumi
J. Opt. Soc. Am. B 15(2) 838-845 (1998)

Finite hydrocarbon chains incorporating cumulenic structures: prediction by ab initio calculations of their equilibrium geometry and electric polarizability

V. P. Bodart, J. Delhalle, M. Dory, J. G. Fripiat, and J.-M. André
J. Opt. Soc. Am. B 4(6) 1047-1054 (1987)

Analytical method for calculating internal stray radiation from an IR spectrometer based on the view factor

Zhi-Nan Zhang, Li-Bo Li, Bing-Liang Hu, Peng-Chong Wang, Ying Yang, Shan-Liang Ke, Shuang Wang, and Si-Yuan Li
Appl. Opt. 62(3) 725-734 (2023)

Design Calculations for Rotating-Mirror Cameras

Eugene A. Igel
Appl. Opt. 4(9) 1169-1176 (1965)

Causality calculations in reflection spectroscopy

Wilford N. Hansen and Wedad A. Abdou
J. Opt. Soc. Am. 67(11) 1537-1549 (1977)