Non-Born-Oppenheimer corrections in an exactly solvable model of the hydrogen ion molecule

被引:11
作者
Pino, R
Mujica, V
机构
[1] Inst Venezolano Invest Cient, Ctr Fis, Caracas 1020A, Venezuela
[2] Inst Venezolano Invest Cient, Ctr Quim, Caracas 1020A, Venezuela
[3] Cent Univ Venezuela, Fac Ciencias, Escuela Quim, Caracas 1020A, Venezuela
关键词
D O I
10.1088/0953-4075/31/20/012
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We have obtained some exact solutions for a solvable model for the hydrogen molecular ion where the Coulomb interaction between the electron and the nuclei is replaced by a harmonic potential. We have also obtained the solutions to this model within the ordinary Born-Oppenheimer (BO) approximation for the electronic and nuclear degrees of freedom. The model shows some of the qualitative features of the real system and allows for a detailed study of non-adiabatic effects on the electronic structure through the calculation of the first-order corrections to the BO approximation, resulting from the nuclear kinetic energy and the vibronic coupling. The results are of interest in the context of non-adiabatic treatment of molecules and for the description of molecules in external magnetic fields.
引用
收藏
页码:4537 / 4544
页数:8
相关论文
共 50 条
[21]   Exact non-Born-Oppenheimer wave function for the Hooke-Calogero model of the H2 molecule [J].
Lopez, Y ;
Ugalde, JM ;
Ludeña, EV .
EUROPEAN PHYSICAL JOURNAL D, 2006, 37 (03) :351-359
[22]   Electronic decoherence time for non-Born-Oppenheimer trajectories [J].
Jasper, AW ;
Truhlar, DG .
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (06)
[23]   Theoretical perspectives on non-Born-Oppenheimer effects in chemistry [J].
Hammes-Schiffer, Sharon .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2022, 380 (2223)
[24]   Molecular structure in non-Born-Oppenheimer quantum mechanics [J].
Cafiero, M ;
Adamowicz, L .
CHEMICAL PHYSICS LETTERS, 2004, 387 (1-3) :136-141
[25]   A local diabatic representation of non-Born-Oppenheimer dynamics [J].
Joyeux, M ;
Sugny, D ;
Lombardi, MI .
CHEMICAL PHYSICS LETTERS, 2002, 352 (1-2) :99-105
[26]   Born-Oppenheimer and Non-Born-Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians [J].
Bubin, Sergiy ;
Pavanelo, Michele ;
Tung, Wei-Cheng ;
Sharkey, Keeper L. ;
Adamowicz, Ludwik .
CHEMICAL REVIEWS, 2013, 113 (01) :36-79
[27]   Non-Born-Oppenheimer electronic and nuclear wavepacket dynamics [J].
Yonehara, Takehiro ;
Takahashi, Satoshi ;
Takatsuka, Kazuo .
JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (21)
[28]   Born-Oppenheimer and non-Born-Oppenheimer contributions to time-dependent electron momenta [J].
Schaupp, Thomas ;
Engel, Volker .
JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (20) :204310
[29]   Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field [J].
Adamowicz, Ludwik ;
Stanke, Monika ;
Tellgren, Erik ;
Helgaker, Trygve .
CHEMICAL PHYSICS LETTERS, 2017, 682 :87-90
[30]   Non-Born-Oppenheimer MCTDH calculations on the confined H2+ molecular ion [J].
Skouteris, Dimitris ;
Gervasi, Osvaldo ;
Lagana, Antonio .
CHEMICAL PHYSICS LETTERS, 2010, 500 (1-3) :144-148