A quantum-mechanical non-Born-Oppenheimer model of a molecule in a strong magnetic field

被引:5
作者
Adamowicz, Ludwik [1 ,2 ]
Stanke, Monika [3 ]
Tellgren, Erik [4 ]
Helgaker, Trygve [4 ]
机构
[1] Univ Arizona, Dept Chem & Biochem, Tucson, AZ 85721 USA
[2] Nicolaus Copernicus Univ, Interdisciplinary Ctr Modern Technol, Ul Wilenska 4, PL-87100 Torun, Poland
[3] Nicolaus Copernicus Univ, Fac Phys Astron & Informat, Inst Phys, Ul Grudziadzka 5, PL-87100 Torun, Poland
[4] Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, POB 1033, N-0315 Oslo, Norway
基金
美国国家科学基金会; 欧洲研究理事会;
关键词
HYDROGEN MOLECULE; HD MOLECULE;
D O I
10.1016/j.cplett.2020.138041
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Interactions of a stationary external magnetic field with the spin and orbital magnetic momenta of a molecule are included in the quantum mechanical model where the Born-Oppenheimer approximation is not assumed. The model is used to calculate some of the lowest-lying internal bound states of the molecule for various strengths of the magnetic field. All-particle explicitly correlated Gaussian functions are used in the calculations.
引用
收藏
页数:7
相关论文
共 26 条
[1]   A computational quantum-mechanical model of a molecular magnetic trap [J].
Adamowicz, Ludwik ;
Stanke, Monika ;
Tellgren, Erik ;
Helgaker, Trygve .
JOURNAL OF CHEMICAL PHYSICS, 2018, 149 (24)
[2]   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
[3]   Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field [J].
Adamowicz, Ludwik ;
Tellgren, Erik I. ;
Helgaker, Trygve .
CHEMICAL PHYSICS LETTERS, 2015, 639 :295-299
[4]   THE HYDROGEN MOLECULE IN AN ARBITRARILY ORIENTED MAGNETIC-FIELD [J].
BASILE, S ;
TROMBETTA, F ;
FERRANTE, G .
NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA D-CONDENSED MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS PLASMAS BIOPHYSICS, 1987, 9 (05) :457-472
[5]   Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians [J].
Cafiero, M ;
Adamowicz, L .
CHEMICAL PHYSICS LETTERS, 2001, 335 (5-6) :404-408
[6]   Analytical gradients for Singer's multicenter n-electron explicitly correlated Gaussians [J].
Cafiero, M ;
Adamowicz, L .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 82 (04) :151-159
[7]   Hydrogen molecule in magnetic fields: The ground states of the Sigma manifold of the parallel configuration [J].
Detmer, T ;
Schmelcher, P ;
Diakonos, FK ;
Cederbaum, LS .
PHYSICAL REVIEW A, 1997, 56 (03) :1825-1838
[8]   ROTATION-VIBRATION HAMILTONIAN FOR NEUTRAL DIATOMIC-MOLECULES IN MAGNETIC-FIELDS - DYNAMICAL SCREENING OF NUCLEI [J].
DETMER, T ;
SCHMELCHER, P ;
CEDERBAUM, LS .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1995, 28 (14) :2903-2913
[9]   Hydrogen molecule in a magnetic field:: The lowest states of the Π manifold and the global ground state of the parallel configuration [J].
Detmer, T ;
Schmelcher, P ;
Cederbaum, LS .
PHYSICAL REVIEW A, 1998, 57 (03) :1767-1777
[10]   ATOMS IN HIGH MAGNETIC-FIELDS [J].
GARSTANG, RH .
REPORTS ON PROGRESS IN PHYSICS, 1977, 40 (02) :105-154