✦ LIBER ✦

The electronic structure of molecules having arbitrary boundaries

✍ Scribed by L. Scheire; P. Phariseau

Publisher: John Wiley and Sons
Year: 1975
Tongue: English
Weight: 531 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090511

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

In this paper we discuss an extension of the standard multiple scattered wave method for molecular electronic structure calculations to the case of arbitrarily shaped molecules. A general theory is presented where the difficulties arising from the matching problem across an arbitrary boundary are avoided. The secular equation to determine the energy spectrum is obtained and the wave functions are calculated in all regions.

📜 SIMILAR VOLUMES

Determination of cracks having arbitrary

Determination of cracks having arbitrary shapes with the boundary integral equation method

✍ Naoshi Nishimura; Shoichi Kobayashi 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 505 KB

On the electronic structure of polyatomi

On the electronic structure of polyatomic molecules

✍ L. Scheire; P. Phariseau 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 209 KB

In this paper we extend the well-known MS Xa method for the calculation of the electronic structure of molecules enclosed in the Watson-sphere to the case of an arbitrarily shaped outer surface. A general formalism is discussed. In r&ent years considerable progress has been made in calculating the

On the electronic structure of spheroida

On the electronic structure of spheroidal molecules

✍ L. Scheire; P. Phariseau 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 330 KB

The electronic structure of ionised mole

The electronic structure of ionised molecules—VIII: Ethylamine

✍ C. Krier; J. C. Lorquet; A. Berlingin 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 843 KB

## Abstract Wavefunctions for the [C~2~H~5~NH~2~]^+^˙ ion in its electronic ground state have been calculated by two variants of the CNDO method. The potential energy surface, the reaction paths, the charge distribution and the overlap populations have been calculated as functions of the internucle

The electronic structure of the BrF3 and

The electronic structure of the BrF3 and BrF5 molecules

✍ G.L Gutzev; A.E. Smolyar 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 291 KB

m final form 9 Notember 1979 lontzatton potenttats of the BrFs and BrFs molecules have been calculated by the SCF DV XCK method. The caiculattons hare been carrted out tn numertwl Hartree-Fock basts sets, or, to be more spectftc. m bases that are extenstons of these bases smce "mutual" bromine Id-fu

Electronic Structure of a-SiHx with Arbi

Electronic Structure of a-SiHx with Arbitrary Hydrogen Concentration

✍ S. Wilke; J. Mašek; B. Velický 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 789 KB