ISSN:
1572-9001
Keywords:
Ab initio calculations
;
molecular structures
;
vibrational frequencies
;
methylenecarbene and heavy analogues
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Optimum equilibrium geometries, energetics, harmonic vibrational frequencies, and infared intensities within the double harmonic approximation are computed for methylenecarbene, CCH2, and isoelectronic species involving silicon and germanium at both the SCF level of theory and the level of second-order perturbation theory using a 6-311G(2df, 2p) basis set or its equivalent. Optimum equilibrium geometries and energetics are also computed at both levels of theory using a smaller 6-311G(d, p) basis set or its equivalent. This investigation of these species is the first to include all of the systems with germanium. In addition, this present work is the first study to includef-type polarization functions in a systematic investigation of the molecular structure and properties of all the molecules in the series. Acetylenic structures are also computed for energy comparisons. Of all the linear isomers, only acetylene is found to be a minimum on the potential energy surface. However, all of the C2v structures are found to be local minima. Both the C2v and linear structures will serve as a basis for future work involving mapping the entire hyperenergy surfaces of all of the molecular systems in the series.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02293123
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