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Practical quantum chemistry: Several synergistic relationships with experimentalists

Wesolowski, Steven Sigmund

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Título:
Practical quantum chemistry: Several synergistic relationships with experimentalists
Autor: Wesolowski, Steven Sigmund
Assuntos: Chemistry ; Physical chemistry
Descrição: Examples are presented which illustrate the utility of modern quantum chemical computations and their direct relationship to experimental techniques. Theoretical molecular structures, hyperfine splittings, infrared vibrational frequencies, potential energy surfaces and electronic excitation energies are coupled with complementary data from experimental microwave, infrared, Raman, Auger, laser photodissociation and electron spin resonanace spectroscopies, as well as X-ray crystallography and electron diffraction experiments to elucidate accurate molecular properties and likely reaction mechanisms.
Editor: ProQuest Dissertations & Theses
Data de criação/publicação: 2000
Idioma: Inglês

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