Vibronic coupling theory

D. Yang and A. Rauk, Chem. Phys., 178,147 (1993). Sum Rules for Atomic Polar and Axial Tensors from Vibronic Coupling Theory. 

Nafie LA, Freedman TB (1983) Vibronic coupling theory of infrared vibrational transitions. J Phys Chem 78 7108-7116... 

Yang D, Rauk A (1992) Vibrational circular dichroism intensities ab initio vibronic coupling theory using the distributed origin gauge. J Chem Phys 97 6517-6534... 

Nafie and Freedman (1983) derived the vibronic coupling theory of infrared transition intensities using only ground state wave functions. According to this theory the rotatory strength can be given as ... 

The basic ingredients of vibronic-coupling theory can be summarized as follows ... 

The CA basis is usually employed in the vibronic coupling theory. The remaining sections of this chapter are based on the CA representation. 

As it will be described in Sect. 5 our analysis of the multimode JT effect is based on the normal-coordinate analysis from the low symmetry points, contrary to the conventional vibronic-coupling theory. Therefore we distinguish between the normal coordinates in the HS conformation, Qnsk, and the normal coordinates in the stable low symmetry (LS) conformation Qjj. 

Vibronic-coupling theory has been a well established area of research since many years. The basic elements of the theory are the concept of dia-batic electronic states, the normal-mode description of vibrational motion, and the application of symmetry selection rules to derive appropriate model Hamiltonians. The applications of vibronic-coupling theory cover the full range of molecular spectroscopy, including, in particular, optical absorption and emission and photoelectron spectroscopy. Typical spectroscopic phenomena associated with vibronic interactions are the appearance of nominally forbidden electronic bands, the excitation of nontotally symmetric modes, or unusual and complex vibronic fine structures of electronic spectra. A fairly comprehensive and up-to-date exposition of vibronic-coupling theory is provided by the monograph of Bersuker and Polinger. ... 

L. A. Nafie and T. B. lieedmai /. Chem. Phys., 78,7108 (1983). Vibronic Coupling Theory of Infrared Vibrational Transitions. 

A. Rauk andD. Yang,/. Phys. Chem., 96,437 (1992). The VCD and IRSpectra of 2-Methyl-oxirane and 2,3-Dimethyloxirane Ab Initio Vibronic Coupling Theory with the 6-31G <°- > Basis Set. 

D. Yang, Ph.D. Dissertation, The University of Calgary (1992). Implementation of Ab Initio Vibronic Coupling Theory to Interpret Vibrational Circular Dichroism Spectra. 

Hazra A, Skone JH, Hammes-Schiffer S (2009) Combining the nuclear-electronic orbital approach with vibronic coupling theory calculation of the tunneling splitting for malonaldehyde. J Chem Phys 130 054108... 

R)-2,2 -Dihydroxy-1,1 -binaphthyl [3] was examined in the O-H stretching region and from 950 to 1700 cm h For (IR, 5R, 6R)-(-)-spiro[4.4]nonane-1,6-diol [4], the theoretical VCD spectra were produced using vibronic coupling theory at the 6-3IG level. A comparison of the crystal structure of the ketal of the compound with optically pure (+)-(5(2-cholestan-3-one confirmed the results of the VCD determination. 

In this chapter we intend to give a brief exposition of the basic concepts of vibronic coupling theory. More detailed and comprehensive descriptions can be found in several monographs and review articles. We emphasize the numerical treatment of vibronic-coupling dynamics in the time as well as the frequency domain. A few applications will be reviewed which illustrate the present state of the art in this area. 

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