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SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials (1978)

Hase, Hans-Lothar ; Lauer, Günther ; Schulte, Karl-Wilhelm ; [et al.]

Springer

Theoretical chemistry accounts 48 (1978), S. 47-57

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ISSN: 1432-2234

Keywords: Configuration functions for CI, selection of ∼ ; Brillouin-Wigner perturbation theory ; Calculation of vertical ionization potentials, ab initio ∼

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract A CI method for calculating inner and valence shell vertical ionization potentials is presented. It is based on ab initio SCF MO calculations for the neutral closedshell ground state followed by CI perturbation calculations for the ground and ion states including all spin and symmetry adapted singly and doubly excited configurations with respect to the main configurations of the state of interest. The state energy is computed by performing a CI calculation for a set of selected configurations, and then adding the contributions of the remaining configurations as estimated by second order Brillouin-Wigner perturbation theory. The use of the same set of MO's for all states together with the CI perturbation method makes the method rather rapid. The numerical results are, in spite of the limited Gaussian basis sets used, in good agreement with experiment.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00550240

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The C4H4CO potential surface. Reactions involving bicyclo[2.1.0]pentenone (1980)

Schweig, Armin ; Thiel, Walter

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 1 (1980), S. 129-133

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: MNDO and MINDO/3 calculations were used to study the photochemical formation, thermal rearrangements, and dissociation of bicyclo[2.1.0]pentenone. The “forbidden” thermal conversion to cyclopentadienone requires little activation, which accounts for the low kinetic stability of bicyclo[2.1.0]pentenone. The theoretical results seem to be compatible with the available experimental evidence for the tri-tert-butyl-substituted systems and suggest an explanation for observed differences in reactivity.

Additional Material: 3 Ill.