SCF-CI STUDIES ON ELECTRONIC GROUND-STATE OF WATER - POTENTIAL-ENERGY HYPERSURFACE AND SPECTROSCOPIC CONSTANTS

被引：36

作者：

HENNIG, P ^{[1
]}

KRAEMER, WP ^{[1
]}

DIERCKSEN, GHF ^{[1
]}

STREY, G ^{[1
]}

机构：

[1] UNIV MUNICH,SEKT PHYS,D-8000 MUNICH 2,FED REP GER

来源：

THEORETICA CHIMICA ACTA | 1978年 / 47卷 / 03期

关键词：

D O I：

10.1007/BF00577165

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：233 / 248

页数：16

共 35 条

[1] HYDROGEN-BOND STUDIES .70. AB-INITIO CALCULATIONS OF SOME PROPERTIES OF WATER MOLECULES IN FREE STATE AND IN SOLID HYDRATES [J].

ALMLOF, J ;

TEGENFELDT, J ;

LINDGREN, J .

JOURNAL OF MOLECULAR STRUCTURE, 1972, 14 (03) :427-+

[2]

BENEDICT WS, 1956, J CHEM PHYS, V24, P1139, DOI DOI 10.1063/1.1742731

[3] VIBRATION-ROTATION WAVEFUNCTIONS AND ENERGIES FOR GROUND ELECTRONIC STATE OF WATER MOLECULE BY A VARIATIONAL METHOD [J].

BUCKNELL, MG ;

HANDY, NC .

MOLECULAR PHYSICS, 1974, 28 (03) :777-792

[4] BENDING-ROTATION HAMILTONIAN FOR TRIATOMIC MOLECULE AND APPLICATION TO HCN AND H2O [J].

BUNKER, PR ;

STONE, JMR .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1972, 41 (02) :310-&

[5]

CARNEY GD, 1975, INT J QUANTUM CHEM, V9, P317

[6]

Davidson E., 1974, WORLD QUANTUM CHEM, P17

[7] SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O [J].

DIERCKSEN, GHF ;

KRAEMER, WP ;

ROOS, BO .

THEORETICA CHIMICA ACTA, 1975, 36 (04) :249-274

[8]

DIERCKSEN GHF, UNPUBLISHED

[9]

DUIJNEVELDT FB, 1971, IBM J RES DEV, P945

[10] ZERO-POINT VIBRATIONAL CORRECTIONS TO ONE-ELECTRON PROPERTIES OF WATER MOLECULE IN NEAR-HARTREE-FOCK LIMIT [J].

ERMLER, WC ;

KERN, CW .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) :4851-&

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