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A generalized formula for the energies of alternant molecular orbitals. II. Heteronuclear molecules

✍ Scribed by N. N. Tyutyulkov

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 444 KB
Volume: 13
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560130314

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📜 SIMILAR VOLUMES

A generalized formula for the energies o

A generalized formula for the energies of alternant molecular orbitals. I. Homonuclear molecules

✍ N. N. Tyutyulkov 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 260 KB

## Abstract Using the method of alternant molecular orbitals (AMO) it is shown that the energies of AMO's (__E__~__k__~), for any alternant homonuclear molecule having a singlet ground state, are connected with the energies of the MO's (__e__~__k__~) obtained by the conventional Hartree–Fock (HF) m

Generalization of the Dewar formula for

Generalization of the Dewar formula for total energies of molecules

✍ V. Gineityte 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 408 KB

An expression for the total energies of molecules E was derived using the power series for the one-electron density matrix (DM) P obtained previously in the basis of bond orbitals (BOs) [Gineityte, V. J Mol Struct (Theochem) 1995, 343, 183] and the well-known relation between the energy E and the DM

A comparison of the geometrical sequence

A comparison of the geometrical sequence formula and the well-tempered formulas for generating GTO basis orbital exponents

✍ S. Huzinaga; B. Miguel 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 205 KB

The geometrical sequence formula to generate orbital exponents of GTO basis sets is compared with other two generating formulas termed as well-tempered, for atoms from He to Cd.

On a scheme for the calculations of larg

On a scheme for the calculations of large molecules in the molecular orbital approximation

✍ D.A. Zhogolev; L.M. Zibarova 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 369 KB

The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.

General graph-theoritical formula for th

General graph-theoritical formula for the London susceptibility of a cyclic conjugated system with highly degenerate orbitals

✍ Jun-ichi Aihara; Tsuyoshi Horikawa 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 185 KB

A graph-theoretical formula is presented for a susceptibility contribution from highly degenerate orbitais of a cyclic conjugated system. This formula enables us to evaluate the overall susceptibility easily and to partition it among the constituent x-electron r&g.

A floating spherical gaussian orbital mo

A floating spherical gaussian orbital model of molecular structure. XII. Analysis of energy terms affecting the geometry of the water molecule

✍ M. Afzal; A. A. Frost 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 526 KB

## Abstract The energy terms arising in the water calculation by the FSGO method are analyzed as a function of the bond angle in order to gain insight into the reasons for the particular equilibrium configuration. The analysis is made in terms of symmetrically orthogonalized orbitals so as to exclu