ISSN:0005-9021    

DOI:10.1002/bbpc.19820860502

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860504

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

摘要:

AbstractThe 1930's were the Golden Age of discovery; the 1980's are the Laser Age. Theoreticians used to solve practical problems; once again they are turning in that direction. Theoretical research led the way in the Golden Age. Although there has been great progress in the theory, we still have many of the same problems which were troublesome 50 years ago: We dont understand the semi‐empirical schemes (INDO, CNDO, MINDO, ) which are used to calculate the energy of organic molecules; and, the apriori calculation of reaction rates is still difficult. Many new theoretical techniques are being devised to respond to the fantastic precision of present experimental state‐to‐state chem

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860505

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

摘要:

AbstractWe report a trajectory study of the rotationally inelastic scattering of initially rotationless molecules BC at a smooth (uncorrugated) rigid surface. The potential energy function (p.e.fn.) was either purely repulsive (a “truncated Lennard‐Jones” potential) or embodied a 0.2 eV well. Mass combinations corresponded to N2, CO or HF. Examination of the final rotational state,jf, as a function of initial angle of BC to the surface, xi, showed how the outcome of a gas‐surface encounter altered with a systematic shift in location of the centre of mass of BC, for a given p.e.fn. The changing pattern of rotational rainbows was recorded, and differing types of gas‐surface encounter were analyzed and identified. Introduction of wells in the p.e.fn. gave rise to indirect trajectories, with a consequent reduction in average rotational energy of the BC (CO masses) scattered indirectly. This may have a bearing on the experimentally observed lag of rotational temperature for surface scattered molecules, as compared to surface te

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860506

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

摘要:

AbstractThe present state of knowledge of two‐body elementary reaction rates of polyatomics is examined using five specific reactions as examples: OH + H2→ H2O + H, Cl + CH4→ HCl + CH3, OH + CH4→ H2O + CH3and nine Cl, F‐substituted CH4reactions, OH + HNO3→ H2O + NO3, and HO2+ O3→ OH + O2+ O2. For each reaction, experimental and theoretical results are given, and their accuracy is evaluated. Progress in experimental measurements seems to have outrun that in theoretical description. Ab initio quantum chemical calculations of potential energy surfaces, quantum tunneling corrections, and error and sensitivity analyses are greatly needed to improve our understanding of ra

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860507

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

摘要:

AbstractThe relationship of the DIM method to the LEP formalism provides insight into the ways of extending the semi‐empirical description of chemical relations to systems involving complex electronic structures. It is also shown how ab initio ondiatomicmolecules can guide one in choosing an optimum DIM model for a polyatomic syste

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860508

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

摘要:

AbstractA number of recent developments in classical and quantum transition state rate theory are briefly discussed.

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860509

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

摘要:

AbstractUsing reactions of F + H2→ HF + H and Li + HF → LiF + H as examples, the application of the crossed molecular beams method in the investigation of dynamics of bimolecular chemical reactions is described. Most of the discussions are centered on the angular distributions of reaction products and their implication to the relation between potential energy surface and reaction dynam

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860510

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860511

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY

摘要:

AbstractApplications of lasers in the kinetic study of elementary process are reviewed under three headings: (i) thermal rate constants, (ii) intermolecular and intramolecular energy transfer, and (iii) state‐to‐state reaction kinetics. The limitations, as well as the potential, of laser‐based techniques are illustrated and some areas of potential development are indi

ISSN:0005-9021    

DOI:10.1002/bbpc.19820860512

出版商:Wiley‐VCH Verlag GmbH&Co. KGaA    

年代:1982

数据来源: WILEY