THEORETICAL INVESTIGATION OF THE NA++H-2 SYSTEM .1. ABINITIO CALCULATIONS INCLUDING ELECTRON CORRELATIONS OF POTENTIAL-ENERGY HYPERSURFACE

被引：5

作者：

JEZIOREK, D ^{[1
]}

ZURAWSKI, B ^{[1
]}

机构：

[1] NICHOLAS COPERNICUS UNIV,CTR COMP,PL-87100 TORUN,POLAND

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1985年 / 28卷 / 02期

关键词：

D O I：

10.1002/qua.560280211

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：297 / 309

页数：13

共 50 条

[31] POTENTIAL-ENERGY SURFACE OF [CU(H2O)6]2+ AND [ZN(H2O)6]2+ DERIVED FROM ABINITIO MO CALCULATIONS
SANO, M
YAMATERA, H
CHEMISTRY LETTERS, 1980, (12) : 1495 - 1496
[32] AB-INITIO CALCULATIONS OF POTENTIAL-ENERGY SURFACES IN COMPLEX PLANE .1. GENERAL THEORY AND ONE-ELECTRON EXAMPLE
MOROKUMA, K
GEORGE, TF
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (04): : 1959 - 1973
[33] VIBRATIONAL FREQUENCIES FROM ANHARMONIC ABINITIO-EMPIRICAL POTENTIAL-ENERGY FUNCTIONS .1. METHOD AND APPLICATION TO H2O, HNO, HOF AND HOC1
BOTSCHWINA, P
CHEMICAL PHYSICS, 1979, 40 (1-2) : 33 - 44
[34] ON THE QUENCHING MECHANISM OF NA-STAR (32P3/2) BY CO - SURFACE-HOPPING TRAJECTORY CALCULATIONS WITH ABINITIO CI POTENTIAL-ENERGY SURFACES
PAPIEROWSKAKAMINSKI, D
PERSICO, M
BONACICKOUTECKY, V
CHEMICAL PHYSICS LETTERS, 1985, 113 (03) : 264 - 270
[35] ABINITIO POTENTIAL-ENERGY SURFACES FOR STUDYING THE QUENCHING OF CH(A2-DELTA) BY H-2(X1-SIGMA-G+)
VEGIRI, A
FARANTOS, SC
CHEMICAL PHYSICS LETTERS, 1990, 167 (04) : 278 - 284
[36] INELASTIC-SCATTERING CALCULATIONS IN POLYATOMIC SYSTEMS USING AN ABINITIO INTERMOLECULAR POTENTIAL-ENERGY SURFACE .2. ROTATIONAL ENERGY-TRANSFER IN CO2-H2 COLLISIONS
SATHYAMURTHY, N
RAFF, LM
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (05): : 3163 - 3178
[37] THEORETICAL-STUDY OF THE QUENCHING OF NA-STAR (2P) BY RADICAL NO(X2II,UPSILON,J). .1. POTENTIAL-ENERGY SURFACES
BRUNET, JP
DURAND, G
CHAPUISAT, X
CHEMICAL PHYSICS, 1985, 97 (2-3) : 271 - 285
[38] A NEW RIGID-ROTOR H2-CO POTENTIAL-ENERGY SURFACE FROM ACCURATE ABINITIO CALCULATIONS AND ROTATIONALLY INELASTIC-SCATTERING DATA
SCHINKE, R
MEYER, H
BUCK, U
DIERCKSEN, GHF
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (11): : 5518 - 5530
[39] INTRAFRAMEWORK POTENTIAL-ENERGY FUNCTION OF ZEOLITES .1. (T2O4NA)N-TYPE NA-A ZEOLITE
NO, KT
KIM, JS
HUH, YY
KIM, WK
JHON, MS
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (03): : 740 - 744
[40] THEORETICAL CHARACTERIZATION OF THE POTENTIAL-ENERGY SURFACE FOR H+N2-]HN2 .3. CALCULATIONS FOR THE EXCITED-STATE SURFACES
WALCH, SP
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (06): : 4277 - 4283

← 1 2 3 4 5 →