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• W2016174211 abstract "Abstract Equilibrium structures have been sought for the methyl, silyl and germyl esters of HN 3 , HNCO, HNCS and HNCSe, at the SCF and SCF+MP2 levels, with a triple zeta valence + polarisation basis set. For some of the molecules, SCF calculations yield linear heavy-atom skeleta, which are corrected to non-linear structures at the MP2 correlated level; the germyl series require higher-order correlation. In all of these studies the threefold axis of the H 3 M group (M = C, Si, Ge) was allowed to deviate from the MN bond axis; the direction was towards a more linear system. The barrier heights between equilibrium and the linear form are: MeN 3 83.57, MeNCO 10.68, MeNCS 4.27 and MeNCSe 4.76 kJ mol −1 ." @default.
• W2016174211 created "2016-06-24" @default.
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• W2016174211 creator A5083869831 @default.
• W2016174211 date "1992-08-01" @default.
• W2016174211 modified "2023-09-24" @default.
• W2016174211 title "The methyl, silyl and germyl esters of the pseudo-halogen acids. A comparison of structural data from experimental and ab initio studies" @default.
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• W2016174211 doi "https://doi.org/10.1016/0009-2614(92)85951-6" @default.
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