摘要:

A new type of atomic orbital is proposed for use in molecular problems of quantum mechanics. This orbital is formally similar to Slater's orbitals but is characterized by an effective nuclear chargeZeffwhich is an explicit function of the anglesϑandφ. The fundamental state of the molecule H2+is studied using such an orbital.

ISSN:0026-8976    

DOI:10.1080/00268976100100271

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

The excess free energy of the solid system Kr-CH4has been determined from ‘frost-point’ pressure measurements at 90·67°K, the triple-point temperature of pure CH4. A new method of calculatinggE(x)from the experimental ‘frost curve’P(y) has been used. The results are in good agreement with those deduced from the average potential theory of solutions.

ISSN:0026-8976    

DOI:10.1080/00268976100100281

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

Overlap integrals between the molecular orbitals of different anthracene molecules in the crystal lattice have been calculated. In thec′direction the highest occupied orbitals overlap to a greater extent than the lowest vacant orbitals (a ratio of 4·7 : 1). This result explains the experimental fact that holes are more mobile than electrons in this direction. It is predicted that in theabplane the mobilities of the holes and electrons should be approximately equal, and considerably greater than in thec′direction.

ISSN:0026-8976    

DOI:10.1080/00268976100100291

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

The evaluation of two-centre Coulomb-penetration and exchange-penetration integrals is discussed. All possible penetration integrals between 2pπand 3pπatomic orbitals exponentαare reduced analytically and tabulated forα= 1·00 (0·25) 10·00.

ISSN:0026-8976    

DOI:10.1080/00268976100100301

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

The influence ofπbonding of nitrogen and oxygen on the energy of the d orbitals of polynuclear iridium and ruthenium complexes is estimated from absorption spectra in the visible region.

ISSN:0026-8976    

DOI:10.1080/00268976100100311

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

The radical (CO2H)ĊH(CH2)3(CO2H) has been detected in aγ-irradiated single crystal of adipic acid. It has been calculated from the anisotropy of the spectra on rotation of the crystal that the radicals have almost the same orientation as the undamaged molecules, although the plane of the free radical carbon is twisted approximately 10° from the original plane of the three terminal carbon atoms.

ISSN:0026-8976    

DOI:10.1080/00268976100100321

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

The paramagnetic Faraday effect in molecules which have no unpaired electrons is related to the temperature-independent paramagnetism. Comparison of the calculated and observed Verdet constants of TiCl4indicates that the excited statest1-12e1does not lie belowt1-13t21, as in other tetrahedral complexes, but above it.

ISSN:0026-8976    

DOI:10.1080/00268976100100331

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

The dark green crystals of Cs2RhCl6have electron transfer bands at lower wave-number than any other hexahalide complex yet studied. The transitions are compared to those occurring in analogous compounds, and the influence of covalent bonding on the orbital energies is discussed.

ISSN:0026-8976    

DOI:10.1080/00268976100100341

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

While the effect of rubidium and caesium ions in solid salts of IrCl6--is a shift to lower wave-numbers, comparable to that occurring in organic solvents relative to water, the dark blue silver (I) and thallium (I) salts have a new, broad band in the red. Mixed crystals of Cs2IrCl6and Tl2IrCl6are prepared, and the absorption spectra are discussed in terms of a tendency to ‘ferroelectric rattling’ and strong covalent bonding of Ag and Tl. Analogous cases are pointed out in solid salts of other 5d-hexahalides.

ISSN:0026-8976    

DOI:10.1080/00268976100100351

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor

摘要:

The N.M.R. spectra at 40 Mc/s of a number of aromatic carbonium ions are presented. The chemical shifts of the various types of hydrogen are discussed in terms of localized charges andπ-electron ring currents. It is concluded that the excess charges are more uniformly distributed than predicted on the basis of simple molecular orbital calculations.

ISSN:0026-8976    

DOI:10.1080/00268976100100361

出版商:Taylor & Francis Group    

年代:1961

数据来源: Taylor