ABINITIO MB RSPT CALCULATIONS OF BARRIERS OF NON-RIGID REARRANGEMENTS OF COMPLEX HYDRIDES LIBH4 AND LI2BEH4

被引：18

作者：

KELLO, V

URBAN, M

BOLDYREV, AI

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1984年 / 106卷 / 05期

关键词：

D O I：

10.1016/0009-2614(84)85339-7

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：

引用

页码：455 / 459

页数：5

共 32 条

[1]

AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638

[2] DYNAMIC-MODEL AND TUNNELING SPLITTINGS IN LMH4 NON-RIGID HYDRIDES [J].

BARANOV, LY ;

BOLDYREV, AI .

CHEMICAL PHYSICS LETTERS, 1983, 96 (02) :218-222

[3] TRANSITION-METAL TETRAHYDROBORATE COMPLEXES AS CATALYSTS .1. NON-EMPIRICAL DETERMINATION OF STATIC, DYNAMIC, AND CHEMICAL-PROPERTIES OF THE MODEL COMPOUNDS NABH4 AND ALH2BH4 [J].

BARONE, V ;

DOLCETTI, G ;

LELJ, F ;

RUSSO, N .

INORGANIC CHEMISTRY, 1981, 20 (06) :1687-1691

[4] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

[5]

BARTLETT RJ, 1983, CHEM PHYS LETT, V98, P66, DOI 10.1016/0009-2614(83)80204-8

[6] MOLECULAR APPLICATIONS OF COUPLED CLUSTER AND MANY-BODY PERTURBATION-METHODS [J].

BARTLETT, RJ ;

PURVIS, GD .

PHYSICA SCRIPTA, 1980, 21 (3-4) :255-265

[7] THEORETICAL-STUDY OF STRUCTURAL NON-RIGIDITY AND NON-CLASSICAL REARRANGEMENT OF THE COMPLEX LI2BEH4 MOLECULE [J].

BOLDYREV, AI ;

SUKHANOV, LP ;

ZAKHZEVSKII, VG ;

CHARKIN, OP .

CHEMICAL PHYSICS LETTERS, 1981, 79 (03) :421-426

[8] ABINITIO CALCULATION OF POTENTIAL-ENERGY SURFACE AND GEOMETRIC STRUCTURE OF LIBH4 NON-RIGID COMPLEX MOLECULE [J].

BOLDYREV, AI ;

CHARKIN, OP ;

RAMBIDI, NG ;

AVDEEV, VI .

CHEMICAL PHYSICS LETTERS, 1976, 44 (01) :20-24

[9] QUANTITATIVE ENERGY-LEVEL CORRELATIONS FOR LINEAR, BENT AND INTERNALLY ROTATING TRIATOMIC-MOLECULES [J].

BUNKER, PR ;

HOWE, DJ .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 83 (02) :288-303

[10]

CHARKIN OP, 1980, ADV SCI TECHNIQUE IC, V8

← 1 2 3 4 →