<reponame>tza0035/RMG-Py<gh_stars>100-1000
title = 'acetyl + oxygen PDep sensitivity analysis test'

modelChemistry = "CCSD(T)-F12/cc-pVTZ-F12"

species(
    label = 'acetylperoxy',
    structure = SMILES('CC(=O)O[O]'),
    E0 = (-34.6,'kcal/mol'),
    modes = [
        IdealGasTranslation(mass=(75.04,"g/mol")),
        NonlinearRotor(inertia=([54.2977,104.836,156.05],"amu*angstrom^2"), symmetry=1),
        HarmonicOscillator(frequencies=([319.695,500.474,536.674,543.894,727.156,973.365,1037.77,1119.72,1181.55,1391.11,1449.53,1454.72,1870.51,3037.12,3096.93,3136.39],"cm^-1")),
        HinderedRotor(inertia=(7.38359,"amu*angstrom^2"), symmetry=1, fourier=([[-1.95191,-11.8215,0.740041,-0.049118,-0.464522],[0.000227764,0.00410782,-0.000805364,-0.000548218,-0.000266277]],"kJ/mol")),
        HinderedRotor(inertia=(2.94723,"amu*angstrom^2"), symmetry=3, fourier=([[0.130647,0.0401507,-2.54582,-0.0436065,-0.120982],[-0.000701659,-0.000989654,0.00783349,-0.00140978,-0.00145843]],"kJ/mol")),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.04,"g/mol"),
    collisionModel = TransportData(sigma=(5.09,'angstrom'), epsilon=(473,'K')),
    energyTransferModel = SingleExponentialDown(
        alpha0 = (0.5718,'kcal/mol'),
        T0 = (300,'K'),
        n = 0.85,
    ),
)

species(
    label = 'hydroperoxylvinoxy',
    structure = SMILES('[CH2]C(=O)OO'),
    E0 = (-32.4,'kcal/mol'),
    modes = [
        IdealGasTranslation(mass=(75.04,"g/mol")),
        NonlinearRotor(inertia=([44.8034,110.225,155.029],"u*angstrom**2"), symmetry=1),
        HarmonicOscillator(frequencies=([318.758,420.907,666.223,675.962,752.824,864.66,998.471,1019.54,1236.21,1437.91,1485.74,1687.9,3145.44,3262.88,3434.34],"cm^-1")),
        HinderedRotor(inertia=(1.68464,"u*angstrom**2"), symmetry=2, fourier=([[0.359649,-16.1155,-0.593311,1.72918,0.256314],[-7.42981e-06,-0.000238057,3.29276e-05,-6.62608e-05,8.8443e-05]],"kJ/mol")),
        HinderedRotor(inertia=(8.50433,"u*angstrom**2"), symmetry=1, fourier=([[-7.53504,-23.4471,-3.3974,-0.940593,-0.313674],[-4.58248,-2.47177,0.550012,1.03771,0.844226]],"kJ/mol")),
        HinderedRotor(inertia=(0.803309,"u*angstrom**2"), symmetry=1, fourier=([[-8.65946,-3.97888,-1.13469,-0.402197,-0.145101],[4.41884e-05,4.83249e-05,1.30275e-05,-1.31353e-05,-6.66878e-06]],"kJ/mol")),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.04,"g/mol"),
    collisionModel = TransportData(sigma=(5.09,'angstrom'), epsilon=(473,'K')),
    energyTransferModel = SingleExponentialDown(
        alpha0 = (0.5718,'kcal/mol'),
        T0 = (300,'K'),
        n = 0.85,
    ),
)

species(
    label='nitrogen',
    structure=SMILES('N#N'),
    molecularWeight=(28.04, "g/mol"),
    collisionModel=TransportData(sigma=(3.70, 'angstrom'), epsilon=(94.9, 'K')),
)

transitionState(
    label = 'ts1',
    E0 = (-5.8,'kcal/mol'),
    modes = [
        IdealGasTranslation(mass=(75.04,"g/mol")),
        NonlinearRotor(inertia=([49.3418,103.697,149.682],"u*angstrom**2"), symmetry=1, quantum=False),
        HarmonicOscillator(frequencies=([148.551,306.791,484.573,536.709,599.366,675.538,832.594,918.413,1022.28,1031.45,1101.01,1130.05,1401.51,1701.26,1844.17,3078.6,3163.07],"cm^-1"), quantum=True),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    frequency = (-1679.04,'cm^-1'),
)

reaction(
    label = 'acetylperoxy <=> hydroperoxylvinoxy',
    reactants = ['acetylperoxy'],
    products = ['hydroperoxylvinoxy'],
    transitionState = 'ts1',
    tunneling = 'Eckart',
)

network(
    label = 'network1',
    isomers = [
        'acetylperoxy',
        'hydroperoxylvinoxy',
    ],
    bathGas = {
        'nitrogen': 1.0,
    }
)

pressureDependence(
    'network1',
    Tmin=(300.0,'K'), Tmax=(2000.0,'K'), Tcount=8,
    Pmin=(0.1,'bar'), Pmax=(10,'bar'), Pcount=5,
    maximumGrainSize = (5.0,'kcal/mol'),
    minimumGrainCount = 100,
    method = 'modified strong collision',
    interpolationModel = ('chebyshev', 6, 4),
    activeJRotor = True,
    sensitivity_conditions = [(1000, 'K'), (1, 'bar')]
)
