ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES

被引：82

作者：

HANDY, NC

GAW, JF

SIMANDIRAS, ED

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1987年 / 83卷

关键词：

D O I：

10.1039/f29878301577

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1577 / 1593

页数：17

共 93 条

[1] AHLRICHS R, 1984, 6TH SEM COMP METH QU, P31
[2] Amos R. D., 1987, ADV CHEM PHYS, V67, P99
[3] GEOMETRIES, HARMONIC FREQUENCIES AND INFRARED AND RAMAN INTENSITIES FOR H2O, NH3 AND CH4
AMOS, RD
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 : 1595 - 1607
[4] QUANTUM-CHEMISTRY WITH AN ATTACHED PROCESSOR
BAIR, RA
DUNNING, TH
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (01) : 44 - 55
[5] MC SCF MOLECULAR GRADIENTS AND HESSIANS - COMPUTATIONAL ASPECTS
BANERJEE, A
JENSEN, JO
SIMONS, J
SHEPARD, R
[J]. CHEMICAL PHYSICS, 1984, 87 (02) : 203 - 214
[6] BARTLETT RJ, COMMUNICATION
[7] BARTLETT RJ, 1984, ADV THEORIES COMPUTA
[8] FULL CI BENCHMARK CALCULATIONS FOR MOLECULAR-PROPERTIES
BAUSCHLICHER, CW
TAYLOR, PR
[J]. THEORETICA CHIMICA ACTA, 1987, 71 (04): : 263 - 276
[9] VIBRATION-ROTATION BANDS OF AMMONIA .2. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA
BENEDICT, WS
PLYLER, EK
[J]. CANADIAN JOURNAL OF PHYSICS, 1957, 35 (10) : 1235 - 1241
[10] BINKLEY JS, COMMUNICATION