Anharmonicity of the XH bond. Changes on H-bond formation
✍ Scribed by T.D. Kolomijtsova; D.N. Shchepkin
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 471 KB
- Volume
- 322
- Category
- Article
- ISSN
- 0022-2860
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📜 SIMILAR VOLUMES
In order to compare with recent accurate measurements, the carbon-hydrogen bond energy in formaldehyde has been calculated. Both electron correlation and extensively polarized basis sets are required to obtain satisfactory results. The most extensive computation predicts a CH bond energy of 85.4 kca
these two theories are.riot exclusive, but'ratber &&. One of the most char&&stid features of the hydrogen-bond X-H.. .Y is the high anharmonic/ty of the stretching vibration vX\_H,W,Y of the H atom in this bond [I] . As a consequence of this anharrnonicity the c&responding infrared spectrum of the v