dorsal/arxiv
View SchemaPersonal computer realizations for two classics of quantum chemistry
| Authors | S. M. Blinder |
|---|---|
| Categories | |
| ArXiv ID | physics/0509135 |
| URL | https://arxiv.org/abs/physics/0509135 |
Abstract
Hylleraas in 1929 carried out a variational computation on the Schrodinger equation for the helium atom which gave, for the first time, a ground-state energy in essential agreement with experimental results. Coolidge and James in 1933, likewise did the first accurate computation for the hydrogen molecule. These are considered epoch-making contributions in the development of ab initio quantum chemistry, since they provided definitive evidence for the validity of the multiple-particle Schrodinger equation for atoms and molecules. Before then, exact solutions had been obtained only for one-electron hydrogenlike atoms. The helium and hydrogen work was done long before the advent of electronic computers and required many months of drudgery, using hand-cranked calculating machines. Nowadays, students of chemistry and physics can carry out these same computations in a matter of hours, or even minutes, using relatively straightforward Mathematica routines. Moreover, the results can be easily improved far beyond the capabilities of the original workers.
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"abstract": "Hylleraas in 1929 carried out a variational computation on the Schrodinger\nequation for the helium atom which gave, for the first time, a ground-state\nenergy in essential agreement with experimental results. Coolidge and James in\n1933, likewise did the first accurate computation for the hydrogen molecule.\nThese are considered epoch-making contributions in the development of ab initio\nquantum chemistry, since they provided definitive evidence for the validity of\nthe multiple-particle Schrodinger equation for atoms and molecules. Before\nthen, exact solutions had been obtained only for one-electron hydrogenlike\natoms. The helium and hydrogen work was done long before the advent of\nelectronic computers and required many months of drudgery, using hand-cranked\ncalculating machines. Nowadays, students of chemistry and physics can carry out\nthese same computations in a matter of hours, or even minutes, using relatively\nstraightforward Mathematica routines. Moreover, the results can be easily\nimproved far beyond the capabilities of the original workers.",
"arxiv_id": "physics/0509135",
"authors": [
"S. M. Blinder"
],
"categories": [
"physics.ed-ph",
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"title": "Personal computer realizations for two classics of quantum chemistry",
"url": "https://arxiv.org/abs/physics/0509135"
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