Nonadiabatic Couplings
Mostrando 1-3 de 3 artigos, teses e dissertações.
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1. Nonadiabatic couplings in the hyperspherical method. / Acoplamentos não-adiabáticos pelo método hiperesférico.
Soluções não-adiabáticas em coordenadas hiperesférica para sistemas coulombianos de três corpos são apresentadas. Energias altamente precisas para o estado fundamental do hélio são obtidas, pela primeira vez, no método adiabática hiperesferico (HAA). Com a inclusão de somente três curvas de potencial e os correspondentes acoplamentos, precisão
Publicado em: 1993
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2. Nonlinear response of vibrational excitons: Simulating the two-dimensional infrared spectrum of liquid water
A simulation formalism for the nonlinear response of vibrational excitons is presented and applied to the OH stretching vibrations of neat liquid H2O. The method employs numerical integration of the Schrödinger equation and allows explicit treatment of fluctuating transition frequencies, vibrational couplings, dipole moments, and the anharmonicities of all
American Institute of Physics.
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3. Coherent infrared multidimensional spectra of the OH stretching band in liquid water simulated by direct nonlinear exciton propagation
The two-dimensional vibrational response of the disordered strongly fluctuating OH exciton band in liquid water is investigated using a new simulation protocol. The direct nonlinear exciton propagation generalizes the nonlinear exciton equations to include nonadiabatic time dependent Hamiltonian and transition dipole fluctuations. The excitonic picture is re
American Institute of Physics.