ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The potential energy curves of the bending mode of PH2 in the ground 2B1 and the excited 2A1 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 2A1 state.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560110107
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