✦ LIBER ✦

One-electron wavefunctions. Accurate expectation values

✍ Scribed by H.E. Montgomery Jr.

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 322 KB
Volume: 50
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80365-5

No coin nor oath required. For personal study only.

✦ Synopsis

Accurate expectation values for the total energy, the kinetic energy, the potential cncrgy and the quadruple moment integrals (X7) and (2*) arc calculated using the exact wavefunctions for the lsog and 2~0, states of Hi. A method has been developed to determine which regions of the wavefunction contribute most to a given expectation value.

📜 SIMILAR VOLUMES

Expectation values in one- and two-elect

Expectation values in one- and two-electron atomic systems

✍ B. Tsapline 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 493 KB

RececeQred 8 July 3.910 . ' Some ~nequkities aiie derived for electronic expectation values in position and ~~rneat~ spaces from theoretkal considerations inchtding the Schwvarz inequality. The influence of the type of the basis (usual exponential orbitala or gaussian orbits.&) is analysed. Numerica

A comparative study of vibrational SCF a

A comparative study of vibrational SCF and CI wavefunctions and expectation values

✍ Harrell Sellers 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 826 KB

One-electron wavefunctions, dipole polar

One-electron wavefunctions, dipole polarizabilities

✍ H.E. Montgomery Jr. 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 265 KB

Variational perturbation theory is used to calculate dipole polartiabdities for Hz .xs a function of internuclear separation. The variational polarizabiiities are used to investigate the accuracy of semi-empirical formulae for computing upper and lower bounds.

Expectation values for the hydrogen mole

Expectation values for the hydrogen molecule obtained using a transcorrelated wavefunction

✍ E.A.G. Armour 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 262 KB

Exuectation values are c&ulated for the hydrogen mole~uIe using a kimcorrelated wavefunction and the method of ltfandy and Epstein.

Exact formulas and phase-integral formul

Exact formulas and phase-integral formulas, not involving wavefunctions, for expectation values pertaining to general potentials

✍ Nanny Fröman; Per Olof Fröman 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 674 KB

An exact formula for quanta1 expectation values associated with bound states in a general potential is derived. The formula does not contain wavefunctions, but is expressed in terms of derivatives, with respect to an auxiliary parameter and with respect to the energy, of a function appearing in an e

Expected-value norms on matrices

✍ Eric C. Howe; Charles R. Johnson 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 474 KB