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A theoretical study of the vibrational structure in the \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{A}^{2}A_{1} - \tilde{X}^{2}B_{1}$\end{document} transition of PH 2
Author(s) -
So S. P.,
Richards W. G.
Publication year - 1977
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.560110107
Subject(s) - bent molecular geometry , excited state , chemistry , ab initio , ground state , atomic physics , physics , crystallography , organic chemistry
The potential energy curves of the bending mode of PH 2 in the ground 2 B 1 and the excited 2 A 1 states have been calculated using ab initio SCF ‐ MO wave‐functions. The radical is found, in agreement with experiment, to be bent in the two states. The calculated results clarify the interpretations of the anomalous behaviour of observed vibrational intervals, and offer an explanation of the ‘quasilinearity’; of the radical in the 2 A 1 state.