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Algorithm for the determination of the equilibrium geometry of polyatomic molecules with automatic elimination of dependent coordinates

โœ Scribed by S. A. Shatokhin; L. A. Gribov; I. S. Perelygin


Publisher
SP MAIK Nauka/Interperiodica
Year
1986
Tongue
English
Weight
562 KB
Volume
26
Category
Article
ISSN
0022-4766

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Ddfractmn data on Baize analyzed by a new approach, mdlcate an anhz.rmomc otentlal wth il barrier of 71(12) cm-\* at a hnear geometry The structural and vlbratlonal parameters were found to be &No) = 3 150(7)A,~&k~I= 148.0(9)a, .f, = 0 69 (8) mdyn/A, &, = 0 14(6) mdyn/A, k~ = -0 0075(15) mdyn/A, kg