THE QUARTIC FORCE-FIELD OF H2O DETERMINED BY MANY-BODY METHODS .2. EFFECTS OF TRIPLE EXCITATIONS

被引:65
作者
BARTLETT, RJ
COLE, SJ
PURVIS, GD
ERMLER, WC
HSIEH, HC
SHAVITT, I
机构
[1] UNIV FLORIDA, DEPT CHEM, GAINESVILLE, FL 32611 USA
[2] UNIV FLORIDA, DEPT PHYS, GAINESVILLE, FL 32611 USA
[3] STEVENS INST TECHNOL, DEPT CHEM & CHEM ENGN, HOBOKEN, NJ 07030 USA
[4] OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA
关键词
D O I
10.1063/1.453443
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
收藏
页码:6579 / 6591
页数:13
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共 88 条
[81]   ABINITIO SCF AND CL STUDIES ON GROUND-STATE OF WATER MOLECULE .2. POTENTIAL-ENERGY AND PROPERTY SURFACES [J].
ROSENBERG, BJ ;
ERMLER, WC ;
SHAVITT, I .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) :4072-4080
[82]   ABINITIO CALCULATION FOR THE FUNDAMENTAL FREQUENCIES OF H2O [J].
SEXTON, GJ ;
HANDY, NC .
MOLECULAR PHYSICS, 1984, 51 (06) :1321-1330
[83]  
SIMONS G, 1973, J CHEM PHYS, V59, P3229, DOI 10.1063/1.1680464
[84]   ANHARMONIC FORCE CONSTANTS OF WATER [J].
SMITH, DF ;
OVEREND, J .
SPECTROCHIMICA ACTA PART A-MOLECULAR SPECTROSCOPY, 1972, A 28 (03) :471-&
[85]   APPLICATION OF MONTE-CARLO METHOD TO ANHARMONIC-FORCE CONSTANT CALCULATIONS - ANHARMONIC POTENTIAL FUNCTIONS OF SOME NONLINEAR SYMMETRICAL TRIATOMIC-MOLECULES [J].
SPEIRS, GK ;
SPIRKO, V .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1975, 56 (01) :104-123
[86]   INFRARED SPECTRA OF T2O, THO, AND TDO [J].
STAATS, PA ;
MORGAN, HW ;
GOLDSTEIN, JH .
JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (04) :916-917
[87]   CORRECTION [J].
URBAN, M .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (09) :5383-5383