Effect of intensity redistribution between bands of totally symmetric vibrations in vibronic spectra within the framework of the Herzberg-Teller theory

Journal Article · Mon Dec 01 04:00:00 EST 1986 · J. Appl. Spectrosc. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00659263· OSTI ID:6173729

Burova, T G; Priyutov, M V; Sverdlov, L M

Theoretical study of intensity distribution in electronic-vibrational spectra of polyatomic molecules is usually performed by taking into account the Herzberg-Teller effect and the interchanging of normal coordinates on electron excitation. Such calculations give as a whole a reasonably true picture of the spectrum, but in some low-symmetry molecules one observes separate and quite significant disagreements between the calculations and the experiment. These disagreements usually take place at short frequencies and have a character of intensity redistribution. In this paper, the authors attempt an explanation of a similar situation where the second-order electronic-vibrational interaction operator is ignored. The authors also present results of calculations and analysis of the intensity distribution in the vibronic spectra of phenylacetylene and monofluoro- and monochlorobenzene molecules taking into account the second-order electronic-vibrational interaction operator. The calculations of the intensities in monofluorobenzene and monochlorobenzene were performed using the adiabatic and nonadiabatic approximations.

• OSTI ID: 6173729
• Journal Information: J. Appl. Spectrosc. (Engl. Transl.); (United States), Journal Name: J. Appl. Spectrosc. (Engl. Transl.); (United States) Vol. 44:6; ISSN JASYA
• Country of Publication: United States
• Language: Russian

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ADIABATIC APPROXIMATION
AROMATICS
ATOMIC MODELS
CHARGE DISTRIBUTION
CHLORINATED AROMATIC HYDROCARBONS
CONFIGURATION INTERACTION
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ELEMENTARY PARTICLES
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
FERMI RESONANCE
FLUORINATED AROMATIC HYDROCARBONS
FUNCTIONS
HALOGENATED AROMATIC HYDROCARBONS
HYDROCARBONS
INFRARED SPECTRA
LINE WIDTHS
MASSLESS PARTICLES
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MATRIX ELEMENTS
MOLECULES
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PERTURBATION THEORY
PHOTONS
POLYATOMIC MOLECULES
QUANTUM OPERATORS
RESONANCE
SPECTRA
TOLAN
VIBRATIONAL STATES
WAVE FUNCTIONS