Theoretica chimica acta

, Volume 35, Issue 4, pp 309–327

Ab initio calculation of the lowest singlet and triplet states in CH2, CHF, CF2, and CHCH3

  • Volker Staemmler
Commentationes

DOI: 10.1007/BF00548481

Cite this article as:
Staemmler, V. Theoret. Chim. Acta (1974) 35: 309. doi:10.1007/BF00548481
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Abstract

The lowest singlet and triplet states of the radicals CH2, CHF, CF2, and CHCH3 have been investigated both in SCF and IEPA approximation (“independent electron pair approach” to account for electron correlation). The SCF calculations yield triplet ground states for CH2, CHF, and CHCH3, and a singlet ground state for CF2. Electron correlation stabilizes the singlet state by about 14 kcal/mole with respect to the triplet for all four radicals leading to a singlet ground state also for CHF. The final triplet-singlet energy separations are 10, 6, −11, −47 kcal/mole for CH2, CHCH3, CHF, CF2, respectively. Values for equilibrium bond angles, ionization potentials and bond energies are also given.

Key words

Small carbene radicals Singlet-triplet energy separation Pair correlation energies Equilibrium bond angles 

Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Volker Staemmler
    • 1
  1. 1.Institut für Physikalische Chemie und Elektrochemie, Abteilung Theoretische ChemieUniversität KarlsruheGermany
  2. 2.Lehrstuhl für Theoretische ChemieRuhr-Universität BochumBochumGermany

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