AB-INITIO CALCULATION OF THE POTENTIAL SURFACES AND THE ELECTRONIC-TRANSITION MOMENTS FOR THE VALENCE AND RYDBERG DOUBLET ELECTRONIC STATES OF BH2

被引：6

作者：

PERIC, M ^{[1
]}

OSTOJIC, B ^{[1
]}

PEYERIMHOFF, SD ^{[1
]}

机构：

[1] UNIV BELGRADE, FAC PHYS CHEM, YU-11001 BELGRADE, YUGOSLAVIA

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1995年 / 34卷 / 04期

关键词：

D O I：

10.1007/BF01437569

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The bending and symmetric stretching potential curves for the low-lying doublet electronic states of the BH2 radical are calculated by means of the configuration interaction method. Special attention is paid to consideration of the interaction between valence and Rydberg-type species. The dissociation of BH, in its various electronic states into H + B + H is studied. The results of calculations predict a complicated structure of both, the absorption and emission spectra caused by a number of avoided crossings between the excited states of the same symmetry in the geometry region close to the equilibrium geometry of the ground state.

引用

页码：241 / 249

页数：9

共 50 条

[41] Ab-initio calculation on electronic and optical properties of ThO2, UO2 and PuO2
Singh, Shilpa
Gupta, Sanjeev K.
Sonvane, Yogesh
Nekrasov, K. A.
Kupryazhkin, A. Ya
Gajjar, P. N.
JOURNAL OF NUCLEAR MATERIALS, 2018, 511 : 128 - 133
[42] AB-INITIO POTENTIAL-ENERGY SURFACES AND QUANTUM SCATTERING STUDIES OF NO(X(2)PI) WITH HE - LAMBDA-DOUBLET RESOLVED ROTATIONAL AND ELECTRONIC FINE-STRUCTURE TRANSITIONS
YANG, M
ALEXANDER, MH
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (16): : 6973 - 6983
[43] Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar-SH complex
Doyle, Richard J.
Hirst, David M.
Hutson, Jeremy M.
JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (18):
[44] An ab initio study on the ground and low-lying doublet electronic states of linear C2As
Stojanovic, Ljiljana
Jerosimic, Stanka
Peric, Miljenko
CHEMICAL PHYSICS, 2011, 379 (1-3) : 57 - 65
[45] ABINITIO CALCULATION OF THE POTENTIAL SURFACES FOR LOW-LYING VALENCE ELECTRONIC STATES OF THE C2H RADICAL
THUMMEL, H
PERIC, M
PEYERIMHOFF, SD
BUENKER, RJ
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1989, 13 (04): : 307 - 316
[46] Ab-initio calculation method for electronic structures of charged surfaces using repeated slab and density-variable charge sheets
Kajita, Seiji
Nakayama, Takashi
Kawai, Maki
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2007, 76 (04)
[47] An ab initio calculation of the dipole moment surfaces and the vibrational transition moments of the H2Te molecule
Kozin, IN
Jensen, P
Li, Y
Buenker, RJ
Hirsch, G
Klee, S
JOURNAL OF MOLECULAR SPECTROSCOPY, 1997, 181 (01) : 108 - 118
[48] Ab initio calculation of the dipole moment surfaces and the vibrational transition moments of the H2Te molecule
Kozin, Igor N.
Jensen, Per
Li, Yan
Buenker, Robert J.
Hirsch, Gerhard
Klee, Stefan
Journal of Molecular Spectroscopy, 1997, 181 (01):
[49] AB-INITIO POTENTIAL-ENERGY SURFACES FOR THE 2 LOWEST (1)A' STATES OF H-3(+)
ICHIHARA, A
YOKOYAMA, K
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (06): : 2109 - 2112
[50] AB-INITIO ELECTRONIC-STRUCTURE AND POTENTIAL-ENERGY SURFACES OF THE 1LA AND 1LB EXCITED-STATES OF INDOLE
SLATER, LS
CALLIS, PR
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 208 : 206 - PHYS

← 1 2 3 4 5 →