5 research outputs found
Unusual chemical bond and spectrum of beryllium dimer in ground state
This review outlines the main results which show the dual nature of the
chemical bond in diatomic beryllium molecule in the ground
state. It has been shown that the beryllium atoms are covalently bound at
low-lying vibrational energy levels ({\nu}=0-4), while at higher ones
({\nu}=5-11) they are bound by van der Waals forces near the right turning
points. High precision ab initio quantum calculations of Be resulted in the
development of the modified expanded Morse oscillator potential function which
contains all twelve vibrational energy levels [A.V. Mitin, Chem. Phys. Lett.
682, 30 (2017)]. The dual nature of chemical bond in Be is evidenced as a
sharp corner on the attractive branch of the ground state potential curve.
Moreover, it has been found that the Douglas-Kroll-Hess relativistic
corrections also show a sharp corner when presented in dependence on the
internuclear separation. The difference in energy between the extrapolated and
calculated multi-reference configuration interaction energies in dependence on
the internuclear separation also exhibits singular point in the same region.
The other problems of ab initio quantum calculations of the beryllium dimer are
also discussed. Calculated spectrum of vibrational-rotational bound states and
new metastable states of the beryllium dimer in the ground state important for
laser spectroscopy are presented. The vibration problem was solved for the
modified expanded Morse oscillator potential function and for the potential
function obtained with Slater-type orbitals [M. Lesiuk et al, Chem. Theory
Comput. 15, 2470 (2019)]. The theoretical upper and lower estimates of the
spectrum of vibrational-rotational bound states and the spectrum of
rotational-vibrational metastable states with complex-valued energy eigenvalues
and the scattering length in the beryllium dimer are presented
ΠΠ΅ΡΠΎΠ΄ ΠΊΠΎΠ½Π΅ΡΠ½ΡΡ ΡΠ»Π΅ΠΌΠ΅Π½ΡΠΎΠ² Π΄Π»Ρ ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½ΠΈΡ ΠΊΠ²Π°Π½ΡΠΎΠ²ΡΡ ΡΠΈΡΡΠ΅ΠΌ Π½Π΅ΡΠΊΠΎΠ»ΡΠΊΠΈΡ ΡΠ°ΡΡΠΈΡ : ΡΠΏΠ΅ΡΠΈΠ°Π»ΡΠ½ΠΎΡΡΡ 05.13.18 "ΠΠ°ΡΠ΅ΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΎΠ΅ ΠΌΠΎΠ΄Π΅Π»ΠΈΡΠΎΠ²Π°Π½ΠΈΠ΅, ΡΠΈΡΠ»Π΅Π½Π½ΡΠ΅ ΠΌΠ΅ΡΠΎΠ΄Ρ ΠΈ ΠΊΠΎΠΌΠΏΠ»Π΅ΠΊΡΡ ΠΏΡΠΎΠ³ΡΠ°ΠΌΠΌ" : Π°Π²ΡΠΎΡΠ΅ΡΠ΅ΡΠ°Ρ Π΄ΠΈΡΡΠ΅ΡΡΠ°ΡΠΈΠΈ Π½Π° ΡΠΎΠΈΡΠΊΠ°Π½ΠΈΠ΅ ΡΡΠ΅Π½ΠΎΠΉ ΡΡΠ΅ΠΏΠ΅Π½ΠΈ Π΄ΠΎΠΊΡΠΎΡΠ° ΡΠΈΠ·ΠΈΠΊΠΎ-ΠΌΠ°ΡΠ΅ΠΌΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΡ Π½Π°ΡΠΊ
Π Π΄ΠΈΡΡΠ΅ΡΡΠ°ΡΠΈΠΈ ΡΠ°Π·ΡΠ°Π±ΠΎΡΠ°Π½ Π°Π»Π³ΠΎΡΠΈΡΠΌΠΈΡΠ΅ΡΠΊΠΈΠΉ ΠΏΠΎΠ΄Ρ
ΠΎΠ΄ ΠΊ ΠΏΠΎΡΡΡΠΎΠ΅Π½ΠΈΡ Π²ΡΡΠΈΡΠ»ΠΈΡΠ΅Π»ΡΠ½ΡΡ
ΡΡ
Π΅ΠΌ ΠΌΠ΅ΡΠΎΠ΄Π° ΠΊΠΎΠ½Π΅ΡΠ½ΡΡ
ΡΠ»Π΅ΠΌΠ΅Π½ΡΠΎΠ² Π²ΡΡΠΎΠΊΠΎΠ³ΠΎ ΠΏΠΎΡΡΠ΄ΠΊΠ° ΡΠΎΡΠ½ΠΎΡΡΠΈ ΠΈ
ΠΌΠ΅ΡΠΎΠ΄Π° ΠΠ°Π½ΡΠΎΡΠΎΠ²ΠΈΡΠ° β ΠΏΡΠΈΠ²Π΅Π΄Π΅Π½ΠΈΠ΅ ΠΊ ΡΠΈΡΡΠ΅ΠΌΠ΅ ΠΎΠ±ΡΠΊΠ½ΠΎΠ²Π΅Π½Π½ΡΡ
Π΄ΠΈΡΡΠ΅ΡΠ΅Π½ΡΠΈΠ°Π»ΡΠ½ΡΡ
ΡΡΠ°Π²Π½Π΅Π½ΠΈΠΉ, ΠΎΡΠΈΠ΅Π½ΡΠΈΡΠΎΠ²Π°Π½Π½ΡΡ
Π½Π° ΡΠ΅ΡΠ΅Π½ΠΈΠ΅ ΡΠ»Π»ΠΈΠΏΡΠΈΡΠ΅ΡΠΊΠΈΡ
ΠΊΡΠ°Π΅Π²ΡΡ
Π·Π°Π΄Π°Ρ Π΄Π»Ρ ΠΌΠ½ΠΎΠ³ΠΎΠΌΠ΅ΡΠ½ΠΎΠ³ΠΎ ΡΡΠ°Π²Π½Π΅Π½ΠΈΡ Π¨ΡΠ΅Π΄ΠΈΠ½Π³Π΅ΡΠ° ΠΈ ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½ΠΈΠ΅ ΠΊΠ²Π°Π½ΡΠΎΠ²ΡΡ
ΡΠΈΡΡΠ΅ΠΌ Π½Π΅ΡΠΊΠΎΠ»ΡΠΊΠΈΡ
ΡΠ°ΡΡΠΈΡ. Π Π°Π±ΠΎΡΠΎΡΠΏΠΎΡΠΎΠ±Π½ΠΎΡΡΡ ΠΏΠΎΡΡΡΠΎΠ΅Π½Π½ΡΡ
Π²ΡΡΠΈΡΠ»ΠΈΡΠ΅Π»ΡΠ½ΡΡ
ΡΡ
Π΅ΠΌ, ΡΠΎΠ·Π΄Π°Π½Π½ΡΡ
ΡΠΈΡΠ»Π΅Π½Π½ΡΡ
ΠΈ ΡΠΈΠΌΠ²ΠΎΠ»ΡΠ½ΡΡ
(ΠΊΠΎΠΌΠΏΡΡΡΠ΅ΡΠ½ΠΎβΠ°Π»Π³Π΅Π±ΡΠ°ΠΈΡΠ΅ΡΠΊΠΈΡ
) Π°Π»Π³ΠΎΡΠΈΡΠΌΠΎΠ² ΠΈ ΡΠ΅Π°Π»ΠΈΠ·ΡΡΡΠΈΡ
ΠΈΡ
ΠΏΡΠΎΠ±Π»Π΅ΠΌΠ½ΠΎβΠΎΡΠΈΠ΅Π½ΡΠΈΡΠΎΠ²Π°Π½Π½ΡΡ
ΠΊΠΎΠΌΠ»Π΅ΠΊΡΠΎΠ² ΠΏΡΠΎΠ³ΡΠ°ΠΌΠΌ Π΄Π΅ΠΌΠΎΠ½ΡΡΡΠΈΡΡΠ΅ΡΡΡ ΡΠΈΡΠ»Π΅Π½Π½ΡΠΌ Π°Π½Π°Π»ΠΈΠ·ΠΎΠΌ ΡΠΎΡΠ½ΠΎβΡΠ΅ΡΠ°Π΅ΠΌΡΡ
Π·Π°Π΄Π°Ρ ΠΈ ΡΡΠ°Π»ΠΎΠ½Π½ΡΡ
Π·Π°Π΄Π°Ρ Ρ ΠΈΠ·Π²Π΅ΡΡΠ½ΡΠΌ ΡΠ΅ΡΠ΅Π½ΠΈΠ΅ΠΌ, Π° ΡΠ°ΠΊΠΆΠ΅ ΡΠΈΠ·ΠΈΡΠ΅ΡΠΊΠΈ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠ½ΡΡ
ΠΊΠΎΠ½ΡΠΈΠ³ΡΡΠ°ΡΠΈΠΉ ΠΈ ΡΠ΅Π·ΠΎΠ½Π°Π½ΡΠ½ΡΡ
ΠΏΡΠΎΡΠ΅ΡΡΠΎΠ², Π²ΠΎΠ·ΠΌΠΎΠΆΠ½ΡΡ
Π² ΠΊΠ²Π°Π½ΡΠΎΠ²ΠΎΠΉ
ΡΠΈΡΡΠ΅ΠΌΠ΅ Π½Π΅ΡΠΊΠΎΠ»ΡΠΊΠΈΡ
ΡΠ°ΡΡΠΈΡ: ΡΠΎΡΠΎΠ°Π±ΡΠΎΡΠ±ΡΠΈΠΈ Π² Π°Π½ΡΠ°ΠΌΠ±Π»ΡΡ
Π°ΠΊΡΠΈΠ°Π»ΡΠ½ΠΎβΡΠΈΠΌΠΌΠ΅ΡΡΠΈΡΠ½ΡΡ
ΠΊΠ²Π°Π½ΡΠΎΠ²ΡΡ
ΡΠΎΡΠ΅ΠΊ, ΠΊΡΠ»ΠΎΠ½ΠΎΠ²ΡΠΊΠΎΠ³ΠΎ ΡΠ°ΡΡΠ΅ΡΠ½ΠΈΡ ΡΠ»Π΅ΠΊΡΡΠΎΠ½Π° Π² ΠΌΠ°Π³Π½ΠΈΡΠ½ΠΎΠΌ ΠΏΠΎΠ»Π΅ ΠΈ ΡΠΎΡΠΎΠΈΠΎΠ½ΠΈΠ·Π°ΡΠΈΠΈ Π°ΡΠΎΠΌΠ° Π²ΠΎΠ΄ΠΎΡΠΎΠ΄Π°, ΡΠ°ΡΡΠ΅ΡΠ½ΠΈΡ Π΄Π²ΡΡ
Π°ΡΠΎΠΌΠ½ΠΎΠΉ ΠΌΠΎΠ»Π΅ΠΊΡΠ»Ρ Π½Π° ΠΏΠΎΡΠ΅Π½ΡΠΈΠ°Π»ΡΠ½ΠΎΠΌ Π±Π°ΡΡΠ΅ΡΠ΅ ΠΈΠ»ΠΈ Π½Π° Π°ΡΠΎΠΌΠ΅, ΡΡΠ½Π½Π΅Π»ΠΈΡΠΎΠ²Π°Π½ΠΈΡ ΠΊΠ»Π°ΡΡΠ΅ΡΠ°
Π½Π΅ΡΠΊΠΎΠ»ΡΠΊΠΈΡ
ΡΠΎΠΆΠ΄Π΅ΡΡΠ²Π΅Π½Π½ΡΡ
ΠΊΠ²Π°Π½ΡΠΎΠ²ΡΡ
ΡΠ°ΡΡΠΈΡ ΡΠ΅ΡΠ΅Π· ΠΏΠΎΡΠ΅Π½ΡΠΈΠ°Π»ΡΠ½ΡΠ΅ Π±Π°ΡΡΠ΅ΡΡ ΠΈ ΡΠΌΡ