The torsional conformations of butane: Definitive energetics from ab initio methods

Allinger, Norman L.; Fermann, Justin T.
March 1997
Journal of Chemical Physics;3/22/1997, Vol. 106 Issue 12, p5143
Academic Journal
Studies the torsional potential function for butane using increasingly complete basis sets and treatments of electron correlation until it was shown that the sequence of relative energies approached convergence. Estimation of the Schrodinger limit in the Born-Oppenheimer equation; Equilibrium energies relative to the anti-conformation by focal point extrapolation.


Related Articles

  • Born-Oppenheimer expansion at constant energy. Mead, C. Alden // Journal of Chemical Physics;11/28/2006, Vol. 125 Issue 20, p204109 

    The well-known Born-Oppenheimer procedure considers molecular properties in the limit of large values of the nuclear mass M (in units of electronic mass), with quantum numbers held constant. It is shown that the lowest-order correction to the molecular wave function is proportional to M-3/4....

  • Application of discrete variable representation to planar H2+ in strong xuv laser fields. Ning, Qi-Cheng; Peng, Liang-You; Hou, Xue-Feng; Xu, Zhen; Gong, Qihuang // Journal of Chemical Physics;9/7/2012, Vol. 137 Issue 9, p094101 

    We present an efficient and accurate grid method to study the strong field dynamics of planar H2+ under Born-Oppenheimer approximation. After introducing the elliptical coordinates to the planar H2+, we show that the Coulomb singularities at the nuclei can be successfully overcome so that both...

  • A time-independent Hermitian Floquet approach for high harmonic generation in H2+ and HD+: Effect of nonadiabatic interaction in HD+. Sarkar, Chitrakshya; Bhattacharyya, S. S.; Saha, Samir // Journal of Chemical Physics;6/21/2010, Vol. 132 Issue 23, p234314 

    We have theoretically investigated the high harmonic generation (HHG) in H2+ and HD+ using a time-independent Hermitian nonperturbative three-dimensional Floquet approach for continuous wave monochromatic lasers of intensities of 2.59×1013, 4.0×1013, and 5.6×1013 W/cm2, and...

  • Nonvariational and nonadiabatic calculations on the hydrogen molecular ion and its µ [sup –] isotopes. Yakhontov, Victor; Jungen, Martin // Canadian Journal of Physics;Nov2002, Vol. 80 Issue 11, p1423 

    A nonadiabatic, nonvariational, and computationally inexpensive scheme to describe bound and continuum states of three-body molecular ions, including µ[sup –] -mesonic ions, is proposed. The method relies on treating perturbatively the nonadiabatic coupling between the...

  • Computational Error Estimates for Born-Oppenheimer Molecular Dynamics with Nearly Crossing Potential Surfaces. Bayer, Christian; Hoel, Haåkon; Kadir, Ashraful; Plecháč, Petr; Sandberg, Mattias; Szepessy, Anders // Applied Mathematics Research eXpress;2015, Vol. 2015 Issue 2, p329 

    The difference of the values of observables for the time-independent Schrödinger equation, with matrix-valued potentials, and the values of observables for ab initio Born-Oppenheimer molecular dynamics, of the ground state, depends on the probability to be in excited states, and the...

  • Numerical Solution of the Time-dependent Schrödinger Equation for Molecular Hydrogen Ion in Linearly Polarized Laser Field. Fetić, B.; MiloŠević, D. B. // AIP Conference Proceedings;2016, Vol. 1722 Issue 1, p200006-1 

    The dynamics of the interaction between intense laser field and one-electron molecule H+2 is investigated by solving three-dimensional time-dependent Schrödinger equation (3D TDSE) in the Born-Oppenheimer approximation. It is assumed that the laser field is polarized along the internuclear...

  • The use of quadratic forms in the calculation of ground state electronic structures. Keller, Jaime; Weinberger, Peter // Journal of Mathematical Physics;Aug2006, Vol. 47 Issue 8, p083505 

    There are many examples in theoretical physics where a fundamental quantity can be considered a quadratic form ρ=∑iρi=|Ψ|2 and the corresponding linear form Ψ=∑iψi is highly relevant for the physical problem under study. This, in particular, is the case of the density...

  • Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system. Ullrich, C. A. // Journal of Chemical Physics;12/21/2006, Vol. 125 Issue 23, p234108 

    Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the ground-state LDA into the dynamical regime leads to a Vxc(r,t) with...

  • Imaging of ultrafast electron motion in molecules. Barmaki, Samira; Guessaf, Karima; Laulan, Stéphane // Canadian Journal of Physics;Jun2011, Vol. 89 Issue 6, p703 

    We probe the attosecond electron motion in , at short internuclear distances, by exact numerical solution of the 3D time-dependent Schrödinger equation in the Born-Oppenheimer approximation. We simulate a pump-probe experiment to calculate the energy distributions of ionized electrons. We...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics