APPLICATIONS OF A SIMPLE MOLECULAR WAVEFUNCTION .12. OPEN-SHELL FLOATING SPHERICAL GAUSSIAN ORBITAL CALCULATIONS FOR SOME ATOMS AND IONS

被引：3

作者：

PAKIARI, AH ^{[1
]}

LINNETT, JW ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT PHYS CHEM,CAMBRIDGE CB2 1EP,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1976年 / 72卷

关键词：

D O I：

10.1039/f29767201281

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1281 / 1287

页数：7

共 30 条

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FROST, AA
CHEMICAL PHYSICS LETTERS, 1972, 13 (06) : 610 - &
[22] Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression
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[23] PHOTOCHEMICAL AND SPECTROSCOPIC APPLICATIONS OF APPROXIMATE MOLECULAR-ORBITAL THEORY .1. AVERAGED FIELD APPROXIMATE OPEN-SHELL THEORY
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[24] FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE .9. DIATOMIC MOLECULES OF FIRST-ROW AND SECOND-ROW ATOMS
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[25] MOLECULAR APPLICATIONS OF OPEN-SHELL COUPLED CLUSTER THEORY FOR ENERGY DIFFERENCE CALCULATIONS - IONIZATION AND AUGER-SPECTRA OF F2
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[26] CEPA CALCULATIONS OF POTENTIAL-ENERGY SURFACES FOR OPEN-SHELL SYSTEMS .2. THE REACTION OF C+ IONS WITH MOLECULAR-HYDROGEN
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STAEMMLER, V
CHEMICAL PHYSICS, 1982, 68 (03) : 479 - 489
[27] USE OF ATOMIC FUELS POTENTIAL WITHIN FLOATING SPHERICAL GAUSSIAN ORBITAL METHOD - STUDY OF SOME 2-VALENCE-ELECTRON DIATOMICS AND TRIATOMIC IONS
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PRAMANA, 1978, 10 (02) : 201 - 206
[28] NONPARAMETERIZED MOLECULAR-ORBITAL CALCULATIONS AND PHOTOELECTRON-SPECTROSCOPY OF OPEN-SHELL AND CLOSED-SHELL M(IV) M(ETA-5-C5H5)2L2 COMPLEXES
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[29] Molecular structures and electron distributions of higher-valent iron and manganese porphyrins. Density functional theory calculations and some preliminary open-shell coupled-cluster results
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Vangberg, T
Gonzalez, E
Taylor, P
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 2001, 5 (03) : 345 - 356
[30] OPTICAL-ACTIVITY AND ELECTRONIC ABSORPTION-SPECTRA OF SOME SIMPLE NUCLEOSIDES RELATED TO CYTIDINE AND URIDINE - ALL-VALENCE-SHELL MOLECULAR-ORBITAL CALCULATIONS
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REDINGTON, PK
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EYRING, H
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-BIOLOGICAL SCIENCES, 1981, 78 (12): : 7521 - 7525

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