Cristopher Camacho

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We investigated IR spectra in the CH- and OH-stretching regions of size-selected methanol clusters, (CH(3)OH)(n) with n = 2-6, in a pulsed supersonic jet by using the IR-VUV (vacuum-ultraviolet) ionization technique. VUV emission at 118 nm served as the source of ionization in a time-of-flight mass spectrometer. The tunable IR laser emission served as a(More)
The potential energy curve of the ground state of Mn2 has been studied using a systematic sequence of complete active spaces. Deficiencies of the routinely used active space, built from atomic 4s and 3d orbitals, has been identified and discussed. It is shown that an additional sg orbital, originating from the atomic virtual 4pz orbitals, is essential for a(More)
A systematic investigation of low-lying states of Sc(2) using multireference perturbation theory (NEVPT2 and NEVPT3) indicates that the ground state of this system is (5)Sigma(u) (-) with r(e)=2.611 A, omega(e)=241.8 cm(-1), and D(e)=1.78 eV. This state is closely followed by other low-lying states of Sc(2): (3)Sigma(u) (-), (5)Delta(u), (3)Pi(g), (1)Pi(g),(More)
Accurate multireference configuration interaction and time-dependent density functional calculations have been performed to interpret the experimental UV-vis spectrum of the CS(2)/Cl complex in the spectral region 320-550 nm. The molecular structure of the complex responsible for the previously observed UV-vis spectrum is recognized as ClSCS, not ClCS(2).(More)
A detailed analysis of a severe intruder state problem in the multistate multireference perturbation theory (MS-MRPT) calculations on the ground state of manganese dimer is presented. An enormous number of detected intruder states (> 5000) do not permit finding even an approximate shape of the X(1)Sigma(g) (+) potential energy curve. The intruder states are(More)
The potential energy curve of the ground state of Mn(2) has been studied using a systematic sequence of complete active spaces. Deficiencies of the routinely used active space, built from atomic 4s and 3d orbitals, has been identified and discussed. It is shown that an additional sigma(g) orbital, originating from the atomic virtual 4p(z) orbitals, is(More)
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