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ABSTRACT:
SUBMITTER: Paoloni L
PROVIDER: S-EPMC8279653 | biostudies-literature | 2021 May
REPOSITORIES: biostudies-literature
Paoloni Lorenzo L Maris Assimo A
The journal of physical chemistry. A 20210511 19
Solutions to the time-independent nuclear Schrödinger equation associated with the pseudorotational motion of three flexible cyclic molecules are presented and discussed. Structural relaxations related to the pseudorotational motion are described as functions of a pseudorotation angle ϕ which is formulated according to the definition of ring-puckering coordinates originally proposed by Cremer and Pople ( <i>J. Am. Chem. Soc.</i> 1975, 97 (6), 1354-1358). In order to take into account the interpl ...[more]