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The Renner effect in four‐atomic molecules
Author(s) -
Petelin A. N.,
Kiselev A. A.
Publication year - 1972
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060413
Subject(s) - perturbation theory (quantum mechanics) , chemistry , molecule , atomic physics , electronic structure , linear molecular geometry , perturbation (astronomy) , vibration , computational chemistry , quantum mechanics , physics , organic chemistry
The theory of the Renner effect in X 2 Y 2 and X 2 YZ linear molecules is considered. The Renner equations are obtained with the help of the Born‐Oppenheimer method. It is shown that these equations contain two Renner parameters for an X 2 Y 2 molecule and three Renner parameters for an X 2 YZ molecules. Assuming these parameters to be small enough, an approximate solution of the Renner equations is obtained with the help of perturbation theory. Some general qualitative results are obtained in the first order of the perturbation theory; the second order calculations are made for some specific cases. The theoretical results are used to consider experimental data concerning the vibrational structure of the 1 II u ‐ 1 Σ g +electronic transition in C 2 H 2 and C 2 D 2 molecules. The frequencies of the bending vibrations and the Renner parameters are calculated for the electronic 1 II u ‐state mentioned.