Zobrazeno 1 - 10
of 50
pro vyhledávání: '"D. J. DEFREES"'
Autor:
Robert A. Whiteside, H. B. Schlegel, Warren J. Hehre, Robert F. Hout, J. S. Binkley, John A. Pople, D. J. Defrees, Michael J. Frisch, R. Krishnan
Publikováno v:
International Journal of Quantum Chemistry. 20:269-278
Molecular orbital techniques for the ab initio computation of harmonic force constants are reviewed. Extensive applications with the split-valence 3-21G basis are described and a systematic comparison between theoretical and experimental frequencies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9cb135ecd5f9e08e03d742ffcf5ce12
https://doi.org/10.1002/qua.560200829
https://doi.org/10.1002/qua.560200829
Publikováno v:
ChemInform. 24
We report the results of a theoretical study of the effect of ionization on the IR spectrum of naphthalene, using ab initio molecular orbital theory. For that purpose we determined the structures, band frequencies, and intensities of neutral and posi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::099ac6c7a971b290b0ea7e0b6bcb2272
https://doi.org/10.1002/chin.199303041
https://doi.org/10.1002/chin.199303041
Publikováno v:
The Journal of Chemical Physics. 94:7842-7849
The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state pa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a01fac33ee332fffd2ef63706575750
https://doi.org/10.1063/1.460119
https://doi.org/10.1063/1.460119
Publikováno v:
The Journal of Chemical Physics. 94:1346-1359
Broadening parameters for three microwave lines of water at 22.2, 183.3, and 380.2 GHz, in a bath of helium atoms, are calculated using accurate molecular scattering S matrices obtained from two theoretical potentials presented by Palma et al., J. Ch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c2cc02885c13e01bee931e2a5708dd2
https://doi.org/10.1063/1.459992
https://doi.org/10.1063/1.459992
Publikováno v:
The Astrophysical journal. 374
The ion-molecule reaction of C + H3(+) - CH(+) + H2 has not been studied in the laboratory but is thought to be important in the gas phase synthesis of organic molecules in dense interstellar clouds. This reaction was studied theoretically by perform
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::904d48e0b6f75040b7cf62753201f5f9
https://pubmed.ncbi.nlm.nih.gov/11538212
https://pubmed.ncbi.nlm.nih.gov/11538212
Publikováno v:
ChemInform. 21
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d9d687de5946f19e88c38093a54291a9
https://doi.org/10.1002/chin.199018036
https://doi.org/10.1002/chin.199018036
Publikováno v:
The Journal of Chemical Physics. 91:5905-5909
A mechanism for the enhanced splitting detected in the millimeter-wave rotational spectra of the first excited S-S stretching state of HSSH (disulfane) has been studied. The mechanism, which involves a potential coupling between the first excited S-S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66f6091b4fbbb801c80fc2f418ab33ed
https://doi.org/10.1063/1.457459
https://doi.org/10.1063/1.457459
Publikováno v:
Journal of the American Chemical Society. 109:5996-6003
The authors have measured the photoelectron spectra of CH/sub 2/CN/sup -/ and CD/sub 2/CN/sup -/ and report the following electron affinities: EA(CH/sub 2/CN) = 1.543 +/- 0.014 eV and EA(CD/sub 2/CN) = 1.538 +/- 0.012 eV. From an analysis of the peak
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e1b4517f9d2fa67b51df00ffafd7bd61
https://doi.org/10.1021/ja00254a018
https://doi.org/10.1021/ja00254a018
Publikováno v:
Inorganica Chimica Acta. 47:19-23
The stepwise hydrolysis of boron trifluoride, BF 3 , to boric acid, B(OH) 3 , is studied with ab initio molecular orbital theory. Restricted Hartree—Fock geometries computed with the 3-21G basis set for BF 3 , BF 2 OH, BF(OH) 2 , and B(OH) 3 are in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::842ab6101b8367f2eeb3fcb508649977
https://doi.org/10.1016/s0020-1693(00)89301-9
https://doi.org/10.1016/s0020-1693(00)89301-9
Publikováno v:
Journal of the American Chemical Society. 110:5286-5290
Reactivities of the structural isomers CCN(+) and CNC(+) were examined in a selected-ion flow tube at 300 + or - 5 K. The less reactive CNC(+) isomer was identified as the product of the reactions of C(+) + HCN and C(+) + C2N2; in these reactions onl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11ca818b976ffd22ff99fb37cf05c479
https://doi.org/10.1021/ja00224a008
https://doi.org/10.1021/ja00224a008