Structures and energies of C4S4q (q=+1, 0, −1) isomers. A theoretical study
Author:
Funder
Deutsche Forschungsgemeinschaft
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,Spectroscopy,Condensed Matter Physics,Instrumentation
Reference22 articles.
1. Generation of C 6 S 6 and its radical anion and cation in the gas phase
2. Die Struktur von cyclischem C6S6 und C6O6
3. The energy differences between 2a, 2b and 2c were calculated at a rather low level of theory (MP2/3-21G*//HF/3-21G*) by present standard. We recalculated the relative energies at MP2/6-311++G(2d2f)//MP2/6-311G(df) which predict that 2a is 28.5kcal/mol higher in energy than 2b and that 2c is 4.0kcal/mol energetically lower lying than 2b.
4. Like (CO)4, Do (CS)4and (CSe)4Have a Triplet Ground State?
5. Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4
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