Showing papers in "Chemical Physics in 1977"

TL;DR: In this paper, a semi-empirical method for the prediction of intermolecular forces was proposed for systems with a small number of electrons and leads to the conclusion that those systems behave as the internal atomic correlation energy was almost independent from the interatomic distance.

TL;DR: In this paper, a theoretical treatment is presented which describes the formation of a thermal lens produced by pulsed laser excitation through multiphoton absorption processes, and the effect of the thermal lens on a monitoring laser beam is discussed.

TL;DR: In this article, the molecular-beam electric-resonance method was used to investigate the Stark-Zeeman spectra of the J = 1, v = 0 state of CO. The experimental results were used to determine the polarity of the electronic charge distribution, the vibrational dpendence of the electric dipole moment, and the molecular quadrupole moment.

TL;DR: In this article, the absorption and emission spectra at room temperature and at 77 K are reported for the monomers and μ-oxo dimers of (OEP)Sc(III) and (TPP)SC(III).

TL;DR: In this article, a theory of vibronic coupling in molecules is presented and applied to butatriene, and the energies and coupling constants which enter the calculation are computed using ab initio Hartree-Fock and many-body methods.

TL;DR: In this paper, the valence band density of states and core levels have been measured for Bi 2 O 3, Bi 2 S 3, Bi 2 Se 3, and Bi 2 Te 3 by X-ray photoelectron spectroscopy.

TL;DR: In this article, a relativistic analogue to Ramsey's theory of nuclear spin-spin coupling is presented, instead of the four terms of Ramsey it consists of a single term.

TL;DR: In this article, a Dyson orbital theory of molecular photoionization is presented which gives the correct approach to the high energy limit, including correlation effects in a balanced manner, and the application to intermediate energies is possibly by means of a correction factor representing the mutual correlation between the outgoing electron and the remaining hole.

TL;DR: In this article, the two-photon absorption spectrum of benzene obtained from a thermal blooming experiment is presented, and the feasibility of using thermal bloomings to obtain twophoton spectra is verified.

TL;DR: In this paper, an adiabatic approximation of the AHB linear triatomic model of a hydrogen bond is proposed, where the coupling of the subsystems induces a change in the equilibrium interatomic distance R o, r o and ν for both asymmetric and symmetric hydrogen bonds.

TL;DR: In this paper, an atom-atom interaction potential for the water dimer is presented, which has been fitted to spectroscopic data for the isolated water molecule, and to the second virial coefficient of steam.

TL;DR: In this article, the double minimum potential function of the proton motion in the form V (r) = − Ar 2 + Br 4 was taken into account, and the evolution of infrared absorption spectra from weak to strong hydrogen bonds was demonstrated.

TL;DR: In this paper, the three A 1 Raman bands of CH 3 I in the liquid phase were studied as a function of their dependence on temperature at constant pressure and in mixtures with different solvents.

TL;DR: Deuterium magnetic resonance measurements of four members of the homologous series p-alkoxybenzylidene-p-alkylaniline (no {center_dot} m), perdeuterated in their alkoxy chains, are reported in this article.

TL;DR: Raman spectroscopic studies on acetonitrile in the liquid and in dilute solutions have been used to investigate the vibrational relaxation process as discussed by the authors, which has been shown to be similar to the one described in this paper.

TL;DR: In this article, an exact quantum study of the collinear reactive (H 2 + H +, H 2 + + H) system with the emphasis on electronic nonadiabatic processes is presented.

TL;DR: In this article, a multi-configuration SCF calculation of the potential energy curves for the 3 Σ + u and b 3 − g states of Li 2 is presented.

TL;DR: In this paper, a theory for electron transfer reactions involving large free energy changes is presented, and the energy distribution between inner-sphere vibrational modes and the outersphere polar continuum modes is analyzed and formulas which are particularly suited to treat polyatomic systems.

TL;DR: In this article, a simple theory of collisional energy transfer between molecules based on the assumption of ergodic collisions is presented, i.e., the final state distribution of the two molecules.

TL;DR: The barrier crests for the collinear thermoneutral exchange reactions H′ + XH → H′X + H (X = H, F, Cl and CH3) have been calculated from PNO-CEPA wavefunctions, which account for a large fraction of the valence correlation energy as discussed by the authors.

TL;DR: In this paper, it was shown that nonionic polar molecules with sufficiently large dipole moments can form stable anions by the attachment of electrons in their dipole fields, and the resulting electron affinities are found to be considerably smaller than for ionic molecules with comparable dipole moment.

TL;DR: In this article, the analysis of infrared spectra of five isotopic modifications, isolated in Ar and Xe matrices, is carried out within the framework of two H-bonded conformations r e1 and r e2 predicted by ab initio calculations to be the most stable ones.

TL;DR: In this paper, an invariant equation for the reaction path curve (RP) is found, allowing its calculation in an arbitrary initial coordinate system, and it is shown that, as a first approximation, the vibrational transitions can be treated independently of the rotational degrees of freedom.

TL;DR: In this article, the anisotropic rotation of perylene in paraffin is investigated by time-dependent fluorescence depolarization as a function of temperature between −20°C and +50°C.

TL;DR: In this paper, the Renner-Teller spin-orbit interaction parameters for the X state, the ionization potentials for all four states, the A state spinorbit splitting and the v 1 frequency for X, A, B and C states of CO + 2 were determined directly.

TL;DR: In this article, a method for the determination of excited state wavefunctions from which transition moments over one electron operators can readily be determined can be found in a single electron operator.

TL;DR: In this paper, the microscopic branching was shown to stem from causes other than reaction onto alternative potential-energy surfaces, leading to X(2P in3 2 ) and X* (2P 1 2 ), since the fractional yield of I* and Br* was found to be orders of magnitude smaller than kQ/kh.

TL;DR: In this article, two tunable high-resolution dye lasers, excited simultaneously by a pulsed nitrogen laser, have been used to examine two-step sequential absorption process for I 2, where one laser was used to pump selected rotational levels of the B(O u + ) excited state.

TL;DR: In this article, two equivalent methods of calculating effective molecular polarizabilities from crystal electric susceptibilities are compared for monoclinic crystals containing two molecules per unit cell, and the range of solutions is examined for naphthalene, anthracene, biphenyl, p -terphenyl and phenanthrene.

TL;DR: In this paper, the weak formulation or Galerkin method is introduced to reduce the computational expense resulting from the use of large basis sets and it is found that this method gives results comparable with those of the full SCF treatment with considerable savings of time.