Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Donald R. McLaughlin"'
Publikováno v:
Theoretica Chimica Acta. 25:352-359
Ab initio calculations including electron correlation are reported for the water and methylene molecules as a function of geometry. A large contracted gaussian basis set is used and the multiconfiguration wave functions, optimized by the iterative na
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ad78d1710188519dfc682270ef25837
https://doi.org/10.1007/bf00526567
https://doi.org/10.1007/bf00526567
Autor:
Jerry F. Kerrisk, Donald R. McLaughlin
Publikováno v:
Thermochimica Acta. 5:81-93
A model for calculating the thermal conductivity of simple liquids influenced by quantum effects is presented. The model is based on the cell theory of liquids. The prediction of the influence of quantum effects on the thermal conductivity, and its t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4f09f4b90c32eb0d1fc1774b56ec2ea
https://doi.org/10.1016/0040-6031(72)85012-3
https://doi.org/10.1016/0040-6031(72)85012-3
Publikováno v:
Chemical Physics Letters. 12:244-248
A priori calculations have been carried out on He-He for 26 internuclear separations between 3.0 and 10.0 bohrs. The interatomic correlation energy is added to the Hartree-Fock energy to predict a potential energy curve. The calculated potential para
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6ebbe484b24ec53f8e463757de3e9c40
https://doi.org/10.1016/0009-2614(71)85056-x
https://doi.org/10.1016/0009-2614(71)85056-x
Autor:
Merle J. Benson, Donald R. McLaughlin
Publikováno v:
The Journal of Chemical Physics. 56:1322-1331
Results of an ab initio calculation of the potential surface of HeH3+ are reported, with emphasis on establishing the low energy reaction paths for HeH+ + H2 = He + H3+ within the single configuration molecular orbital (SCF) approximation. Using a ba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::426051da9f79763d76ca0b016a6649b5
https://doi.org/10.1063/1.1677365
https://doi.org/10.1063/1.1677365
Publikováno v:
The Journal of Chemical Physics. 59:4393-4405
Tabular values of near‐Hartree‐Fock ab initio energies for the ground electronic state of HeH3+ were expressed in analytical form by fitting with spline interpolation functions. The interpolation functions were then used to provide the potential
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9687cb7446e337319abebcec8e0e3ece
https://doi.org/10.1063/1.1680637
https://doi.org/10.1063/1.1680637
Publikováno v:
Zeitschrift für Naturforschung A. 37:398-400
A variational calculation of the lower-lying vibrational energy levels of the ammonia molecule is performed, in which all six vibrational degrees of freedom are treated simultaneously. A literature potential is assumed for all non-inversion motions;
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d0fecc44deccdf154026b27173f5994
https://doi.org/10.1515/zna-1982-0417
https://doi.org/10.1515/zna-1982-0417
Publikováno v:
Physical Review Letters. 25:988-990
The symmetry-adapted pair-correlation energy of diatomic helium was evaluated for five internuclear separations near the potential minimum by means of localized orbitals obtained from transformation of a molecular Hartree-Fock wave function. An attra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5bb5daf5841a1a2eead5eb8d86e93c4
https://doi.org/10.1103/physrevlett.25.988
https://doi.org/10.1103/physrevlett.25.988
Publikováno v:
Chemical Physics Letters. 22:424-426
The effects of temperature on the 13 C NMR shifts of benzene, cyclohexane, pyridine, cyclohexene, neopentane, hexane, and heptane have been determined from +10 to +70°C. In addition, the temperature shift of 2 D in D 2 O was found to be +10.4 × 10
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::72dbafb31e8b740b96403d1b30c80e66
https://doi.org/10.1016/0009-2614(73)80583-4
https://doi.org/10.1016/0009-2614(73)80583-4
Autor:
Donald R. McLaughlin
Publikováno v:
Applications of Computer Algebra ISBN: 9781468468908
The past two decades have witnessed revolutions in computing techniques used by students at all levels of science education. The slide rule has taken its place beside the abacus as a historical curiosity, and the electronic pocket calculator is now e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05da363e13fdd7abba868b5a3f220248
https://doi.org/10.1007/978-1-4684-6888-5_6
https://doi.org/10.1007/978-1-4684-6888-5_6
