An Improved Anharmonic Force Field of Difluoromethanimine, F2C NH
作者： Alberto Gambi
关键词: Force constant 、 Physics 、 Quadratic equation 、 Molecule 、 Anharmonicity 、 Quantum mechanics 、 Isotopomers 、 Atomic physics 、 Critical assessment 、 Quartic function 、 Force field (chemistry)
摘要: Abstract The anharmonic force field of difluoromethanimine, F2C NH, has been reinvestigated theoretically using a coupled-cluster singles and doubles approach, augmented for structural optimization harmonic by contribution connected triple excitations, CCSD(T). cubic quartic constants have obtained numerical derivatives computed from analytical quadratic calculated second-order Moller–Plesset perturbation theory, MP2. the equilibrium structure NH then scaled global least-squares fitting procedure to spectroscopic data parameters experimentally determined this molecule. This field, in internal coordinates space therefore valid all isotopomers yields complete set molecular providing critical assessment experimental rotational centrifugal distortion constants, fundamentals, overtones, combination bands so far NH. In addition, final can be used make predictions important vibrational which should accurate useful new investigations.
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