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
收藏
页码:1281 / 1287
页数:7
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[21]   FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE - ESCA CHEMICAL-SHIFTS FOR INNER SHELL ELECTRONS FOR SMALL HYDROCARBONS [J].
NELSON, JL ;
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 [J].
Cheng, Lixue ;
Sun, Jiace ;
Deustua, J. Emiliano ;
Bhethanabotla, Vignesh C. ;
Miller, Thomas F., III .
JOURNAL OF CHEMICAL PHYSICS, 2022, 157 (15)
[23]   PHOTOCHEMICAL AND SPECTROSCOPIC APPLICATIONS OF APPROXIMATE MOLECULAR-ORBITAL THEORY .1. AVERAGED FIELD APPROXIMATE OPEN-SHELL THEORY [J].
BIRGE, RR .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (25) :8241-8249
[24]   FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE .9. DIATOMIC MOLECULES OF FIRST-ROW AND SECOND-ROW ATOMS [J].
CHU, SY ;
FROST, AA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :764-&
[25]   MOLECULAR APPLICATIONS OF OPEN-SHELL COUPLED CLUSTER THEORY FOR ENERGY DIFFERENCE CALCULATIONS - IONIZATION AND AUGER-SPECTRA OF F2 [J].
SINHA, D ;
MUKHOPADHYAY, SK ;
PRASAD, MD ;
MUKHERJEE, D .
CHEMICAL PHYSICS LETTERS, 1986, 125 (03) :213-217
[26]   CEPA CALCULATIONS OF POTENTIAL-ENERGY SURFACES FOR OPEN-SHELL SYSTEMS .2. THE REACTION OF C+ IONS WITH MOLECULAR-HYDROGEN [J].
JAQUET, R ;
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 [J].
RAY, NK ;
MEHANDRU, SP .
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 [J].
PETERSEN, JL ;
LICHTENBERGER, DL ;
FENSKE, RF ;
DAHL, LF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (22) :6433-6441
[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 [J].
Ghosh, A ;
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 [J].
MILES, DW ;
REDINGTON, PK ;
MILES, DL ;
EYRING, H .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-BIOLOGICAL SCIENCES, 1981, 78 (12) :7521-7525