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Журнал структурной химии  / №5 2016

THEORETICAL INVESTIGATION OF THE SPECTROSCOPIC CONSTANTS OF ALUMINUM CARBIDE IN THE GROUND STATE (300,00 руб.)

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Первый авторLiu
АвторыLi L., Qian Z., Wang X.
Страниц4
ID449657
АннотацияThe previous multireference configuration interaction (MRCI) results show that the ground state 4"– of the AlC molecule is basically single configurational in nature. In this paper, the potential energy curve (PEC) of 4"– is calculated with the Brueckner coupled-cluster doubles with perturbative triple and quadruple corrections [BD(TQ)]. Basis set extrapolations with the correlation-consistent basis sets are performed. The efficiency and precision of the methods with different basis sets are compared. The calculated spectroscopic constants are in excellent agreement with the experimental ones. Our results reveal that the correlation from higher order excitations than doubles is very important for this system
УДК541.6:546.621:546.26
THEORETICAL INVESTIGATION OF THE SPECTROSCOPIC CONSTANTS OF ALUMINUM CARBIDE IN THE GROUND STATE / X. Liu [и др.] // Журнал структурной химии .— 2016 .— №5 .— С. 176-179 .— URL: https://rucont.ru/efd/449657 (дата обращения: 06.05.2024)

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In this paper, the potential energy curve (PEC) of 4T– is calculated with the Brueckner coupled-cluster doubles with perturbative triple and quadruple corrections [BD(TQ)]. <...> Basis set extrapolations with the correlation-consistent basis sets are performed. <...> The efficiency and precision of the methods with different basis sets are compared. <...> The calculated spectroscopic constants are in excellent agreement with the experimental ones. <...> Nevertheless, it seems that the basic diatomic species have not attracted wide attention of the scientific community. <...> They identified correctly that the ground state was X4T–. <...> Bauschlicher et al. [ 6 ] studied the low-lying doublet and quartet electronic states of AlC using the multireference CI methodology. <...> From the calculation they drew the conclusion that B4T–—X4T– is the strongest, which was in agreement with the experimental results of Knight et al. [ 2 ]. <...> Gutsev et al. [ 7 ] determined De, the bond length (re), and harmonic frequency (e) using the CCSD(T) method. <...> Tzeli and coworkers investigated the ground-state [ 8 ] and the excited-state [ 9 ] electronic structures using multireference variational methods and large correlation consistent basis sets. <...> The Level8.0 program can solve the radial or one-dimensional Schrцdinger equation for bound and/or quasibound levels of any smooth single or double-minimum potential, and calculate inertial rotation and centrifugal distortion constants, expectation values, and/or Franck—Condon factors and other off-diagonal matrix elements, either for levels of a single potential or between the levels of two different potentials. <...> In this work the spectroscopic constants are calculated with Le Roy™s LEVEL [ 12 ] program. <...> Using a series of increasing size correlation consistent basis sets and the multireference CI approach, we have investigated the ground state of the AlC molecule. <...> We discussed the reasons that make the MRCI method not good for the calculation of spectroscopic constants of the AlC ground state. <...> The deviation must come from the correlation energy. <...> To improve the level of the correlation energy, we used the BD(TQ) method to calculate the spectroscopic constants. <...> For both Al and C atoms, and the AlC system, the ground state geometry, optimization, and single point energy were calculated at the Brueckner coupled-cluster doubles level with perturbative triples and quadruples [BD(TQ)] [ 13 ] using <...>