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Polyatomic scattering integrals with gaussian orbitals

✍ Scribed by N.S. Ostlund

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
281 KB
Volume
34
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES

Molecular integrals of relativistic effe
Molecular integrals of relativistic effects with gaussian-type orbitals
✍ Osamu Matsuoka 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 631 KB

## Abstract A mathematical analysis is presented of molecular integrals of relativistic interactions in molecules. The integrals are based on Gaussian‐type orbitals and include those arising from variation of electron mass with velocity, one‐electron Fermi contact interaction, electron spin‐same‐or

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Orbit-orbit molecular integrals over Gaussian orbitals
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## Abstract Analytical formulas are derived for integrals of the orbit‐orbit operator in the Breit‐Pauli Hamiltonian. The present method differs from an earlier one in the introduction of a new auxiliary function __G__~__n__~(__a__) which is an integral of Shavitt's __F__~__m__~(__t__) function. A

Spin-orbit interaction in polyatomic mol
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✍ G. L. Bendazzoli; P. Palmieri 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 498 KB

## Abstract Standard sets of Gaussian atomic orbitals (STO‐3G, STO‐4.31G) are used to evaluate spin‐orbit coupling constants in linear molecules (CO, NNN) and spin‐orbit effects on singlet–triplet transition intensities in formaldehyde. All spin‐other orbit effects have been included. In all cases

Spin—dipolar interactions in polyatomic
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✍ G.L. Bendazzoli; P. Palmieri; M.L. Sink 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 574 KB

A comptrter program has been developed to evaluate spin-spin mntrk clc~ncnts and zero-field spIitting constants of poiyatomic molecules. The computational proccdurc, based on the spin-spin density function fornxlism developed by XlcWceny and hlizunc~ and on the IISL! of gaussim atomic orbit:lls is d