# Accurate multireference configuration interaction calculations on the lowest 1Î£+ and 3Î electronic states of C2, CN+, BN, and BO+

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Using the ab initio SIESTA method we present a structural study of TIMINA. It is a one of nitrogenised bases that form the DNA. Also, we show results of wave functions and pseudo wave functions for carbon and nitrogen.

- The triplet wave function of C[sub 60] from W-band electron nuclear double resonance spectroscopy. Dauw, X. L. R.; Dauw, X.L.R.; van den Berg, G. J. B.; van den Berg, G.J.B.; van den Heuvel, D. J.; van den Heuvel, D.J.; Poluektov, O. G.; Poluektov, O.G.; Groenen, E. J. J.; Groenen, E.J.J. // Journal of Chemical Physics;4/22/2000, Vol. 112 Issue 16
Electron-nuclear double resonance spectra at 95 GHz and electron-spin-echo envelope-modulation spectra at 9.5 GHz are reported for a frozen solution of fully [sup 13]C enriched C[sub 60] molecules in their photoexcited triplet state. Analysis of these data reveals that the triplet wave function...

- Theoretical study of the N+2 Meinel system. Langhoff, Stephen R.; Bauschlicher, Charles W.; Partridge, Harry // Journal of Chemical Physics;10/15/1987, Vol. 87 Issue 8, p4716
The potential curves for the X 2Î£+g and A 2Î u states of N+2 are determined using generally contracted atomic natural orbital Gaussian basis sets and large CASSCF/multireference CI wave functions. The dependence of the X 2Î£+gâ€“ A 2Î u electronic transition moment on internuclear...

- Isotropic coupling constant for the nitrogen atom from correlated calculations based on spin-unrestricted wave functions. Carmichael, Ian // Journal of Chemical Physics;7/1/1990, Vol. 93 Issue 1, p863
The isotropic hyperfine coupling constant for the ground electronic state of the nitrogen atom is computed from the quadratic configuration interaction correlation procedure based on a single unrestricted Hartreeâ€“Fock (UHF) determinant. The splitting is determined from the normalized spin...

- Mapping of transition-state wave functions. II. A model for the photodissociation of ClNO(T1). Vegiri, Aliki; Untch, Agathe; Schinke, Reinhard // Journal of Chemical Physics;3/1/1992, Vol. 96 Issue 5, p3688
Reflection-type structures are investigated in fragment rotational state distributions following the decay of long-lived resonances with k*=0â€“2 quanta of bending vibration of the intermediate complex. The calculations are performed in relation to the photodissociation of ClNO(T1). In the...

- The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions. Scuseria, Gustavo E.; Schaefer, Henry F. // Journal of Chemical Physics;10/1/1987, Vol. 87 Issue 7, p4020
Full configuration interaction ab initio studies of the 2p 3p 1P1 state of N+ are carried out in order to obtain the molecular electric field gradient at the nitrogen nucleus. A careful calibration of the basis set leads to a q value (-0.94 a.u.) obtained using a <13s9p5d2f/10s7p5d2f> basis set...

- Comment on 'Contact resistance of carbon nanotubes' [Appl. Phys. Lett. 74, 2122 (1999)]. Delaney, Paul; Di Ventura, Massimiliano // Applied Physics Letters;12/20/1999, Vol. 75 Issue 25, p4028
Comments on J. Tersoff's proposal that a fundamental factor contributing to the observed high contact resistance of carbon nanotubes (NT) on metallic surfaces is the Bloch symmetry of the wave functions of the NT. Coupling between the NT wave functions at the Fermi level and gold wave...

- Mixed quantum-classical calculations on the nonthermal desorption of physisorbed CO. Dzegilenko, Fedor; Herbst, Eric; Uzer, Turgay // Journal of Chemical Physics;2/8/1995, Vol. 102 Issue 6, p2593
A combined quantum-classical approach has been used to study the nonthermal desorption of CO from a variety of model surfaces to which it is weakly adsorbed. Three degrees of freedom associated with the CO adsorbate (bond stretching, physisorption, libration) are treated quantum mechanically,...

- Geometrical Effects of Wave Functions of Carbon Nanosystems. Tapasztó, Levente; Márk, Géza I.; Gyulai, József; Lambin, Philippe; Kónya, Zoltán; Biró, László P. // AIP Conference Proceedings;2003, Vol. 685 Issue 1, p439
Networks built from carbon nanostructures and in particular from nanotubes promise exciting nanoelectronic applications. It is thus important to fully understand the quantum mechanical rules of charge propagation through these nanostructures. Some features of the electronic properties of the...