Volume 59, Issue 5 | Theoretical Chemistry Accounts

Theoretical Chemistry Accounts

Theory, Computation, and Modeling

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Volume 59, Issue 5

September 1981

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18 articles in this issue

Outer shell ionization potentials for ethane by a many-body Green's function method
Ivo Cacelli
Roberto Moccia
Vincenzo Carravetta
Original Investigation Pages: 461 - 465
Outer shell ionization potentials for ethane by a many-body Green's function method
Ivo Cacelli
Roberto Moccia
Vincenzo Carravetta
Original Investigation Pages: 461 - 465
π-Electron ring currents and magnetic properties of porphyrin molecules in the MO LCAO SCF method
Yuri B. Vysotsky
Valery A. Kuzmitsky
Konstantin N. Solovyov
Original Investigation Pages: 467 - 485
π-Electron ring currents and magnetic properties of porphyrin molecules in the MO LCAO SCF method
Yuri B. Vysotsky
Valery A. Kuzmitsky
Konstantin N. Solovyov
Original Investigation Pages: 467 - 485
CEPA calculations on open-shell molecules. I. Outline of the method
Volker Staemmler
Ralph Jaquet
Original Investigation Pages: 487 - 500
CEPA calculations on open-shell molecules. I. Outline of the method
Volker Staemmler
Ralph Jaquet
Original Investigation Pages: 487 - 500
CEPA calculations on open-shell molecules. II. Singlet-triplet energy splitting in π² configurations of diatomic molecules
Volker Staemmler
Ralph Jaquet
Original Investigation Pages: 501 - 515
CEPA calculations on open-shell molecules. II. Singlet-triplet energy splitting in π² configurations of diatomic molecules
Volker Staemmler
Ralph Jaquet
Original Investigation Pages: 501 - 515
CEPA calculations on open-shell molecules. III. Potential curves for the six lowest excited states of He₂ in the vicinity of their equilibrium distances
Jan Wasilewski
Volker Staemmler
Ralph Jaquet
Original Investigation Pages: 517 - 526
CEPA calculations on open-shell molecules. III. Potential curves for the six lowest excited states of He₂ in the vicinity of their equilibrium distances
Jan Wasilewski
Volker Staemmler
Ralph Jaquet
Original Investigation Pages: 517 - 526
SCF-CI calculations of the potential energy curve and one-electron property curves of theX ¹∑ _g ⁺ ground state of N₂
William I. Ferguson
Original Investigation Pages: 527 - 532
SCF-CI calculations of the potential energy curve and one-electron property curves of theX ¹∑ _g ⁺ ground state of N₂
William I. Ferguson
Original Investigation Pages: 527 - 532
Convergence of the Rayleigh—Ritz method in self-consistent-field and multiconfiguration self-consistent-field calculations
Giacomo Fonte
Original Investigation Pages: 533 - 549
Convergence of the Rayleigh—Ritz method in self-consistent-field and multiconfiguration self-consistent-field calculations
Giacomo Fonte
Original Investigation Pages: 533 - 549
Convergence of the Rayleigh—Ritz method in self-consistent-field and multiconfiguration self-consistent-field calculations
Giacomo Fonte
Original Investigation Pages: 533 - 549
Electronegativities and the bonding character of molecular orbitals: A remark
Alberto Onofre de Amorim
Ricardo Ferreira
Short Communication Pages: 551 - 553
Electronegativities and the bonding character of molecular orbitals: A remark
Alberto Onofre de Amorim
Ricardo Ferreira
Short Communication Pages: 551 - 553
Electronegativities and the bonding character of molecular orbitals: A remark
Alberto Onofre de Amorim
Ricardo Ferreira
Short Communication Pages: 551 - 553