ECONOMICAL GEOMETRY OPTIMIZATION IN 1ST ROW MOLECULES WITH BOND FUNCTION AUGMENTED BASIS SETS

被引：21

作者：

CARLSEN, NR ^{[1
]}

机构：

[1] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA 2600,ACT,AUSTRALIA

来源：

CHEMICAL PHYSICS LETTERS | 1977年 / 51卷 / 01期

关键词：

D O I：

10.1016/0009-2614(77)85383-9

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：192 / 196

页数：5

共 50 条

[41] THE ELECTRIC-FIELD GRADIENT AT HYDROGEN AND ITS 1ST AND 2ND DERIVATIVES WITH RESPECT TO THE X-H BOND-LENGTH FOR 1ST-ROW AND 2ND-ROW HYDRIDES
HUBER, H
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1985, 22 (MAR): : 207 - 211
[42] DIRECT MINIMIZATION OF ENERGY BY SIMULTANEOUS VARIATION OF PARAMETERS IN NONORTHOGONAL BASIS FUNCTIONS .2. REAL STOS FOR 1ST ROW ATOMS
WELTIN, EE
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (04) : 605 - 611
[43] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F
CLARK, T
CHANDRASEKHAR, J
SPITZNAGEL, GW
SCHLEYER, PV
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) : 294 - 301
[44] ABINITIO AND PSEUDOPOTENTIAL CALCULATIONS ON SOME 1ST, 2ND, AND 3RD ROW MOLECULES - COMPARATIVE-STUDY
WAHLGREN, U
CHEMICAL PHYSICS, 1978, 32 (02) : 215 - 221
[45] THE BINDING-ENERGIES OF ONE AND 2 WATER-MOLECULES TO THE 1ST TRANSITION-ROW METAL POSITIVE-IONS
ROSI, M
BAUSCHLICHER, CW
JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (12): : 7264 - 7272
[46] CONTRACTED WELL-TEMPERED GAUSSIAN-BASIS SETS IN SCF CALCULATIONS ON THE GROUND AND EXCITED ELECTRONIC STATES OF NEUTRAL AND IONIZED DIATOMIC-MOLECULES CONTAINING 1ST-ROW ATOMS
KLOBUKOWSKI, M
DINGLE, TW
HUZINAGA, S
THEORETICA CHIMICA ACTA, 1990, 77 (03): : 191 - 205
[47] LOCAL SPIN-DENSITY FUNCTIONAL-ANALYSIS OF EXCHANGE AND CORRELATION-EFFECTS ON SOME 1ST ROW DIATOMIC-MOLECULES
KEMISTER, G
NORDHOLM, S
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (10): : 5163 - 5173
[48] CANONICAL EXCHANGE ENERGY MODULATION PARAMETERS IN MOLECULAR MTX-ALPHA CALCULATIONS - SOME 1ST ROW HOMONUCLEAR DIATOMIC-MOLECULES
KONOWALOW, DD
MCADON, MH
ROSENKRANTZ, ME
MAFFUID, P
FREINHAR, JP
OTTMAN, RJ
BENNETT, R
TIPTON, P
CHEMICAL PHYSICS LETTERS, 1979, 65 (03) : 494 - 499
[49] COMBINED BOND-POLARIZATION BASIS-SETS FOR ACCURATE DETERMINATION OF DISSOCIATION-ENERGIES .5. ACCURATE ABINITIO PREDICTIONS OF THE DISSOCIATION-ENERGY AND HEAT OF FORMATION OF 1ST-ROW HYDRIDES
MARTIN, JML
FRANCOIS, JP
GIJBELS, R
CHEMICAL PHYSICS LETTERS, 1989, 163 (4-5) : 387 - 391
[50] INELASTIC CONSTITUTIVE EQUATION ON THE BASIS OF THE DISTRIBUTION FUNCTION OF YIELD STRESS (1ST REPORT, FORMULATION OF PLASTIC CONSTITUTIVE EQUATION).
Niitsu, Yasushi
Ikegami, Kozo
Nippon Kikai Gakkai Ronbunshu, A Hen/Transactions of the Japan Society of Mechanical Engineers, Part A, 1987, 53 (490): : 1132 - 1136

← 1 2 3 4 5 →